REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1t5r_1_H DATA FIRST_RESID 3 DATA SEQUENCE NIENIGDGAE VVKRTEDTSS DKWGVTQNIQ FDFVKDKKYN KDALILKMQG DATA SEQUENCE FINSKTTYYN YKNTDHIKAM RWPFQYNIGL KTNDPNVDLI NYLPKNKIDS DATA SEQUENCE VNVSQTLGYN IGGNFNSXXX XXXXXXFNYS KTISYNQQNY ISEVEHQNSK DATA SEQUENCE SVQWGIKANS FITXXGKMSG HDPNLFVGYK PYSQNPRDYF VPDNELPPLV DATA SEQUENCE HSGFNPSFIA TVSHEKGSGD TSEFEITYGR NMDVTHATRR TTXYGNSYLE DATA SEQUENCE GSRIHNAFVN RNYTVKYEVN WKTHEIKVKG HN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.516 175.510 0.010 0.000 1.280 3 N CA 0.000 53.064 53.050 0.023 0.000 0.885 3 N CB 0.000 38.500 38.487 0.022 0.000 1.341 4 I N 1.187 121.760 120.570 0.005 0.000 2.646 4 I HA 0.640 4.810 4.170 -0.000 0.000 0.299 4 I C -0.586 175.536 176.117 0.008 0.000 1.036 4 I CA -0.420 60.874 61.300 -0.011 0.000 1.074 4 I CB 1.492 39.483 38.000 -0.016 0.000 1.258 4 I HN 0.861 nan 8.210 nan 0.000 0.430 5 E N 4.528 124.727 120.200 -0.001 0.000 2.281 5 E HA 0.147 4.497 4.350 -0.000 0.000 0.266 5 E C -1.037 175.575 176.600 0.020 0.000 0.893 5 E CA -0.518 55.900 56.400 0.029 0.000 0.798 5 E CB 1.484 31.229 29.700 0.075 0.000 1.245 5 E HN 0.564 nan 8.360 nan 0.000 0.410 6 N N 5.560 124.280 118.700 0.034 0.000 2.431 6 N HA 0.050 4.790 4.740 -0.000 0.000 0.265 6 N C 0.776 176.324 175.510 0.063 0.000 1.184 6 N CA 0.117 53.190 53.050 0.038 0.000 0.943 6 N CB 0.567 39.077 38.487 0.037 0.000 1.080 6 N HN 0.644 nan 8.380 nan 0.000 0.477 7 I N 0.763 121.375 120.570 0.069 0.000 3.928 7 I HA 0.469 4.638 4.170 -0.000 0.000 0.335 7 I C 0.774 176.951 176.117 0.100 0.000 1.325 7 I CA -0.444 60.926 61.300 0.116 0.000 1.107 7 I CB 0.050 38.140 38.000 0.150 0.000 1.014 7 I HN 0.514 nan 8.210 nan 0.000 0.400 8 G N 0.581 109.424 108.800 0.071 0.000 2.350 8 G HA2 0.136 4.096 3.960 -0.000 0.000 0.282 8 G HA3 0.136 4.096 3.960 -0.000 0.000 0.282 8 G C -0.723 174.205 174.900 0.048 0.000 1.314 8 G CA -0.411 44.723 45.100 0.057 0.000 0.915 8 G HN 0.211 nan 8.290 nan 0.000 0.499 9 D N -0.031 120.392 120.400 0.039 0.000 2.686 9 D HA 0.491 5.130 4.640 -0.000 0.000 0.278 9 D C 1.952 178.277 176.300 0.042 0.000 1.453 9 D CA 1.919 55.939 54.000 0.034 0.000 1.348 9 D CB -1.068 39.747 40.800 0.026 0.000 1.158 9 D HN 2.555 nan 8.370 nan 0.000 0.559 10 G N -0.271 108.555 108.800 0.043 0.000 2.162 10 G HA2 0.192 4.152 3.960 -0.000 0.000 0.260 10 G HA3 0.192 4.152 3.960 -0.000 0.000 0.260 10 G C 0.522 175.459 174.900 0.061 0.000 0.976 10 G CA 0.693 45.822 45.100 0.048 0.000 0.655 10 G HN 1.981 nan 8.290 nan 0.000 0.533 11 A N -1.163 121.695 122.820 0.065 0.000 2.340 11 A HA 1.095 5.415 4.320 -0.000 0.000 0.331 11 A C 0.054 177.667 177.584 0.049 0.000 1.140 11 A CA 1.137 53.220 52.037 0.078 0.000 0.801 11 A CB 1.551 20.619 19.000 0.114 0.000 1.234 11 A HN 1.958 nan 8.150 nan 0.000 0.469 12 E N -0.244 119.970 120.200 0.024 0.000 2.412 12 E HA 0.604 4.954 4.350 -0.000 0.000 0.279 12 E C -1.880 174.665 176.600 -0.090 0.000 0.984 12 E CA -0.484 55.902 56.400 -0.023 0.000 0.788 12 E CB 1.621 31.315 29.700 -0.011 0.000 1.277 12 E HN 1.254 nan 8.360 nan 0.000 0.455 13 V N 1.366 121.184 119.914 -0.159 0.000 2.409 13 V HA 0.555 4.675 4.120 -0.000 0.000 0.291 13 V C -0.288 175.719 176.094 -0.144 0.000 1.020 13 V CA -0.846 61.308 62.300 -0.243 0.000 0.848 13 V CB 1.405 32.880 31.823 -0.581 0.000 0.990 13 V HN 0.735 nan 8.190 nan 0.000 0.430 14 V N 4.851 124.689 119.914 -0.126 0.000 2.383 14 V HA 0.620 4.740 4.120 -0.000 0.000 0.275 14 V C 0.508 176.623 176.094 0.035 0.000 1.036 14 V CA -0.487 61.723 62.300 -0.149 0.000 0.889 14 V CB 1.158 32.652 31.823 -0.549 0.000 0.985 14 V HN 0.958 nan 8.190 nan 0.000 0.459 15 K N 5.174 125.601 120.400 0.044 0.000 2.182 15 K HA 0.877 5.197 4.320 -0.000 0.000 0.262 15 K C -0.301 176.378 176.600 0.131 0.000 0.957 15 K CA -0.859 55.491 56.287 0.105 0.000 0.842 15 K CB 1.477 34.027 32.500 0.083 0.000 1.099 15 K HN 0.645 nan 8.250 nan 0.000 0.438 16 R N 0.384 120.999 120.500 0.192 0.000 2.799 16 R HA 0.713 5.053 4.340 -0.000 0.000 0.270 16 R C -0.707 175.736 176.300 0.239 0.000 1.010 16 R CA -0.528 55.688 56.100 0.194 0.000 0.916 16 R CB 1.980 32.413 30.300 0.222 0.000 1.228 16 R HN 0.991 nan 8.270 nan 0.000 0.469 17 T N -1.880 112.796 114.554 0.203 0.000 2.868 17 T HA 0.653 5.003 4.350 -0.000 0.000 0.306 17 T C -0.868 173.953 174.700 0.200 0.000 1.224 17 T CA -0.915 61.308 62.100 0.205 0.000 1.012 17 T CB 2.742 71.671 68.868 0.102 0.000 1.221 17 T HN 0.249 nan 8.240 nan 0.000 0.499 18 E N 1.122 121.451 120.200 0.214 0.000 2.308 18 E HA 0.464 4.813 4.350 -0.000 0.000 0.275 18 E C -1.688 175.005 176.600 0.155 0.000 0.890 18 E CA -0.613 55.914 56.400 0.212 0.000 0.754 18 E CB 2.273 32.179 29.700 0.343 0.000 1.207 18 E HN 0.762 nan 8.360 nan 0.000 0.426 19 D N 1.903 122.387 120.400 0.140 0.000 2.620 19 D HA 0.371 5.011 4.640 -0.000 0.000 0.252 19 D C -0.849 175.523 176.300 0.119 0.000 1.207 19 D CA -0.321 53.745 54.000 0.110 0.000 0.884 19 D CB 1.943 42.789 40.800 0.078 0.000 1.262 19 D HN 0.129 nan 8.370 nan 0.000 0.552 20 T N 0.804 115.438 114.554 0.133 0.000 2.881 20 T HA 0.562 4.912 4.350 -0.000 0.000 0.290 20 T C -0.234 174.571 174.700 0.176 0.000 1.000 20 T CA -0.589 61.589 62.100 0.131 0.000 0.978 20 T CB 1.826 70.770 68.868 0.126 0.000 0.997 20 T HN 0.090 nan 8.240 nan 0.000 0.443 21 S N 1.446 117.205 115.700 0.098 0.000 2.599 21 S HA 0.832 5.302 4.470 -0.000 0.000 0.294 21 S C -0.696 173.812 174.600 -0.154 0.000 1.094 21 S CA -0.866 57.357 58.200 0.038 0.000 0.931 21 S CB 1.976 65.198 63.200 0.037 0.000 1.093 21 S HN 0.677 nan 8.310 nan 0.000 0.488 22 S N 0.828 116.340 115.700 -0.313 0.000 2.614 22 S HA 0.344 4.814 4.470 -0.000 0.000 0.288 22 S C -0.203 174.275 174.600 -0.202 0.000 1.137 22 S CA -0.748 57.217 58.200 -0.392 0.000 0.992 22 S CB 0.847 63.530 63.200 -0.861 0.000 1.026 22 S HN 0.773 nan 8.310 nan 0.000 0.486 23 D N 4.125 124.436 120.400 -0.148 0.000 2.347 23 D HA -0.024 4.616 4.640 -0.000 0.000 0.213 23 D C 1.305 177.507 176.300 -0.164 0.000 0.985 23 D CA 0.312 54.247 54.000 -0.107 0.000 0.879 23 D CB 0.050 40.803 40.800 -0.079 0.000 0.919 23 D HN 0.597 nan 8.370 nan 0.000 0.526 24 K N -0.123 120.118 120.400 -0.265 0.000 2.031 24 K HA -0.080 4.240 4.320 -0.000 0.000 0.205 24 K C 1.312 177.594 176.600 -0.531 0.000 1.049 24 K CA 0.895 56.902 56.287 -0.466 0.000 0.939 24 K CB -0.147 31.950 32.500 -0.672 0.000 0.717 24 K HN 0.177 nan 8.250 nan 0.000 0.438 25 W N 0.026 121.236 121.300 -0.150 0.000 2.996 25 W HA 0.276 4.936 4.660 -0.000 0.000 0.270 25 W C 0.632 177.108 176.519 -0.072 0.000 1.280 25 W CA 0.181 57.465 57.345 -0.103 0.000 1.549 25 W CB 0.466 29.865 29.460 -0.102 0.000 1.079 25 W HN 0.304 nan 8.180 nan 0.000 0.629 26 G N 1.610 110.463 108.800 0.088 0.000 2.326 26 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.286 26 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.286 26 G C -0.779 174.207 174.900 0.143 0.000 1.096 26 G CA -0.016 45.146 45.100 0.104 0.000 1.003 26 G HN 0.092 nan 8.290 nan 0.000 0.503 27 V N -0.635 119.350 119.914 0.120 0.000 3.049 27 V HA 0.856 4.976 4.120 -0.000 0.000 0.309 27 V C 0.060 176.276 176.094 0.204 0.000 1.148 27 V CA -0.545 61.876 62.300 0.201 0.000 0.990 27 V CB 2.545 34.553 31.823 0.308 0.000 1.039 27 V HN 0.455 nan 8.190 nan 0.000 0.430 28 T N 2.849 117.578 114.554 0.292 0.000 2.879 28 T HA 0.434 4.784 4.350 -0.000 0.000 0.290 28 T C -0.903 173.919 174.700 0.202 0.000 0.993 28 T CA -0.432 61.811 62.100 0.239 0.000 0.975 28 T CB 1.419 70.421 68.868 0.222 0.000 0.981 28 T HN 0.650 nan 8.240 nan 0.000 0.439 29 Q N 2.912 122.767 119.800 0.091 0.000 2.372 29 Q HA 0.363 4.703 4.340 -0.000 0.000 0.259 29 Q C -0.648 175.356 176.000 0.005 0.000 0.993 29 Q CA -0.426 55.304 55.803 -0.122 0.000 0.854 29 Q CB 1.167 29.702 28.738 -0.338 0.000 1.231 29 Q HN 0.575 nan 8.270 nan 0.000 0.462 30 N N 3.451 122.169 118.700 0.030 0.000 2.558 30 N HA 0.307 5.047 4.740 -0.000 0.000 0.242 30 N C -0.995 174.479 175.510 -0.060 0.000 0.979 30 N CA -0.333 52.726 53.050 0.015 0.000 0.931 30 N CB 0.992 39.500 38.487 0.035 0.000 1.122 30 N HN 0.313 nan 8.380 nan 0.000 0.508 31 I N 1.524 122.008 120.570 -0.143 0.000 2.412 31 I HA 0.293 4.463 4.170 -0.000 0.000 0.296 31 I C 0.173 176.044 176.117 -0.410 0.000 0.987 31 I CA -0.616 60.448 61.300 -0.393 0.000 1.180 31 I CB 1.437 38.983 38.000 -0.757 0.000 1.340 31 I HN 0.398 nan 8.210 nan 0.000 0.455 32 Q N 4.783 124.286 119.800 -0.495 0.000 2.322 32 Q HA 0.515 4.855 4.340 -0.000 0.000 0.265 32 Q C -1.593 174.092 176.000 -0.524 0.000 0.985 32 Q CA -0.406 55.208 55.803 -0.315 0.000 0.849 32 Q CB 2.153 30.797 28.738 -0.157 0.000 1.274 32 Q HN 0.395 nan 8.270 nan 0.000 0.449 33 F N 1.935 121.776 119.950 -0.182 0.000 2.347 33 F HA 0.282 4.809 4.527 -0.000 0.000 0.366 33 F C -0.243 175.407 175.800 -0.250 0.000 1.107 33 F CA -0.904 56.906 58.000 -0.317 0.000 1.058 33 F CB 1.189 39.980 39.000 -0.350 0.000 1.236 33 F HN 0.298 nan 8.300 nan 0.000 0.456 34 D N 4.206 124.524 120.400 -0.136 0.000 2.454 34 D HA 0.221 4.861 4.640 -0.000 0.000 0.225 34 D C -0.558 175.674 176.300 -0.113 0.000 1.081 34 D CA -0.228 53.739 54.000 -0.055 0.000 0.864 34 D CB 0.657 41.467 40.800 0.017 0.000 1.040 34 D HN 0.124 nan 8.370 nan 0.000 0.517 35 F N 1.032 120.975 119.950 -0.012 0.000 2.438 35 F HA 0.173 4.700 4.527 -0.000 0.000 0.356 35 F C 0.846 176.625 175.800 -0.034 0.000 1.099 35 F CA -0.648 57.385 58.000 0.054 0.000 1.185 35 F CB 0.864 39.911 39.000 0.078 0.000 1.115 35 F HN -0.013 nan 8.300 nan 0.000 0.526 36 V N 3.833 123.852 119.914 0.174 0.000 2.334 36 V HA 0.414 4.534 4.120 -0.000 0.000 0.267 36 V C 0.228 176.407 176.094 0.142 0.000 1.040 36 V CA -0.852 61.447 62.300 -0.001 0.000 0.866 36 V CB 0.388 32.081 31.823 -0.216 0.000 1.019 36 V HN 0.698 nan 8.190 nan 0.000 0.468 37 K N 2.418 122.881 120.400 0.105 0.000 2.299 37 K HA 0.568 4.888 4.320 -0.000 0.000 0.268 37 K C -0.663 176.019 176.600 0.137 0.000 1.075 37 K CA -0.603 55.777 56.287 0.154 0.000 0.936 37 K CB 0.959 33.539 32.500 0.133 0.000 1.228 37 K HN 0.778 nan 8.250 nan 0.000 0.454 38 D N 1.923 122.440 120.400 0.195 0.000 2.620 38 D HA 0.393 5.033 4.640 -0.000 0.000 0.252 38 D C 1.160 177.576 176.300 0.194 0.000 1.207 38 D CA 0.027 54.151 54.000 0.206 0.000 0.884 38 D CB 1.714 42.691 40.800 0.295 0.000 1.262 38 D HN 0.323 nan 8.370 nan 0.000 0.552 39 K N 2.563 123.042 120.400 0.133 0.000 2.209 39 K HA -0.067 4.252 4.320 -0.000 0.000 0.204 39 K C 1.794 178.462 176.600 0.112 0.000 1.048 39 K CA 2.012 58.361 56.287 0.104 0.000 0.940 39 K CB -1.019 31.525 32.500 0.074 0.000 0.729 39 K HN 0.511 nan 8.250 nan 0.000 0.451 40 K N -0.249 120.230 120.400 0.131 0.000 2.476 40 K HA 0.224 4.544 4.320 -0.000 0.000 0.196 40 K C 0.015 176.738 176.600 0.206 0.000 1.025 40 K CA 0.202 56.563 56.287 0.123 0.000 1.138 40 K CB -0.477 32.070 32.500 0.078 0.000 0.860 40 K HN 0.597 nan 8.250 nan 0.000 0.515 41 Y N 0.079 120.424 120.300 0.075 0.000 2.341 41 Y HA 0.394 4.944 4.550 -0.000 0.000 0.338 41 Y C 1.021 176.965 175.900 0.073 0.000 0.965 41 Y CA -1.339 56.817 58.100 0.094 0.000 1.108 41 Y CB 0.820 39.376 38.460 0.159 0.000 1.180 41 Y HN 0.187 nan 8.280 nan 0.000 0.458 42 N N 4.635 123.367 118.700 0.054 0.000 2.626 42 N HA 0.055 4.795 4.740 -0.000 0.000 0.193 42 N C -0.071 175.218 175.510 -0.369 0.000 1.213 42 N CA 0.829 53.804 53.050 -0.125 0.000 0.914 42 N CB -0.254 38.217 38.487 -0.026 0.000 0.994 42 N HN 0.579 nan 8.380 nan 0.000 0.447 43 K N -0.446 119.446 120.400 -0.846 0.000 2.536 43 K HA 0.344 4.664 4.320 -0.000 0.000 0.269 43 K C -1.826 174.429 176.600 -0.576 0.000 0.965 43 K CA -0.905 54.945 56.287 -0.729 0.000 0.860 43 K CB 1.651 33.730 32.500 -0.702 0.000 1.423 43 K HN 0.064 nan 8.250 nan 0.000 0.438 44 D N 0.987 121.211 120.400 -0.294 0.000 2.341 44 D HA 0.431 5.071 4.640 -0.000 0.000 0.245 44 D C -0.796 175.518 176.300 0.024 0.000 1.106 44 D CA 0.189 54.150 54.000 -0.064 0.000 0.905 44 D CB 1.525 42.225 40.800 -0.167 0.000 1.202 44 D HN 0.566 nan 8.370 nan 0.000 0.426 45 A N 1.657 124.672 122.820 0.325 0.000 2.449 45 A HA 0.625 4.945 4.320 -0.000 0.000 0.302 45 A C -1.592 176.255 177.584 0.438 0.000 1.048 45 A CA -0.658 51.622 52.037 0.406 0.000 0.708 45 A CB 1.402 20.780 19.000 0.629 0.000 1.274 45 A HN 0.382 nan 8.150 nan 0.000 0.410 46 L N 2.544 123.955 121.223 0.313 0.000 2.406 46 L HA 0.707 5.047 4.340 -0.000 0.000 0.272 46 L C -1.466 175.350 176.870 -0.091 0.000 0.980 46 L CA -0.208 54.663 54.840 0.052 0.000 0.831 46 L CB 1.316 43.357 42.059 -0.030 0.000 1.253 46 L HN 0.597 nan 8.230 nan 0.000 0.406 47 I N 6.039 126.530 120.570 -0.131 0.000 2.312 47 I HA 0.327 4.497 4.170 -0.000 0.000 0.290 47 I C -0.962 175.029 176.117 -0.211 0.000 1.008 47 I CA -0.527 60.699 61.300 -0.124 0.000 1.226 47 I CB 1.274 39.272 38.000 -0.003 0.000 1.371 47 I HN 0.440 nan 8.210 nan 0.000 0.468 48 L N 7.552 128.626 121.223 -0.248 0.000 2.280 48 L HA 0.399 4.738 4.340 -0.000 0.000 0.287 48 L C 0.076 176.802 176.870 -0.241 0.000 1.023 48 L CA -0.183 54.432 54.840 -0.375 0.000 0.819 48 L CB 1.028 42.810 42.059 -0.463 0.000 1.212 48 L HN 0.438 nan 8.230 nan 0.000 0.420 49 K N 4.575 124.822 120.400 -0.255 0.000 2.281 49 K HA 0.528 4.848 4.320 -0.000 0.000 0.272 49 K C -0.903 175.597 176.600 -0.166 0.000 1.048 49 K CA -0.398 55.799 56.287 -0.150 0.000 0.898 49 K CB 0.584 33.016 32.500 -0.114 0.000 1.128 49 K HN 0.585 nan 8.250 nan 0.000 0.460 50 M N 4.358 123.912 119.600 -0.077 0.000 2.094 50 M HA 0.196 4.676 4.480 -0.000 0.000 0.348 50 M C -0.286 176.056 176.300 0.070 0.000 1.267 50 M CA -0.084 55.223 55.300 0.011 0.000 1.125 50 M CB 1.358 34.021 32.600 0.106 0.000 1.527 50 M HN 0.506 nan 8.290 nan 0.000 0.447 51 Q N 1.085 120.932 119.800 0.077 0.000 3.017 51 Q HA 0.928 5.268 4.340 -0.000 0.000 0.299 51 Q C 0.174 176.282 176.000 0.180 0.000 1.046 51 Q CA -0.878 54.956 55.803 0.053 0.000 0.821 51 Q CB 2.616 31.345 28.738 -0.015 0.000 1.481 51 Q HN 0.868 nan 8.270 nan 0.000 0.494 52 G N 0.101 108.973 108.800 0.120 0.000 2.225 52 G HA2 0.079 4.039 3.960 -0.000 0.000 0.203 52 G HA3 0.079 4.039 3.960 -0.000 0.000 0.203 52 G C -2.172 172.872 174.900 0.240 0.000 1.335 52 G CA -0.489 44.739 45.100 0.214 0.000 1.183 52 G HN 0.479 nan 8.290 nan 0.000 0.488 53 F N 0.147 120.168 119.950 0.118 0.000 2.650 53 F HA 0.780 5.306 4.527 -0.000 0.000 0.310 53 F C -1.321 174.575 175.800 0.160 0.000 1.112 53 F CA -1.090 56.944 58.000 0.057 0.000 0.986 53 F CB 1.538 40.563 39.000 0.042 0.000 1.285 53 F HN 0.493 nan 8.300 nan 0.000 0.440 54 I N 5.342 125.479 120.570 -0.722 0.000 2.448 54 I HA 0.219 4.389 4.170 -0.000 0.000 0.281 54 I C -0.285 175.353 176.117 -0.799 0.000 1.027 54 I CA -0.811 60.245 61.300 -0.406 0.000 1.111 54 I CB 1.182 39.203 38.000 0.035 0.000 1.236 54 I HN 0.529 nan 8.210 nan 0.000 0.452 55 N N 3.295 121.641 118.700 -0.590 0.000 2.407 55 N HA -0.065 4.674 4.740 -0.000 0.000 0.250 55 N C 1.273 176.783 175.510 -0.000 0.000 1.236 55 N CA 0.509 53.431 53.050 -0.214 0.000 0.879 55 N CB 1.200 39.779 38.487 0.154 0.000 1.088 55 N HN 0.719 nan 8.380 nan 0.000 0.450 56 S N 2.696 118.459 115.700 0.105 0.000 2.428 56 S HA -0.048 4.421 4.470 -0.000 0.000 0.230 56 S C 0.513 175.152 174.600 0.063 0.000 1.014 56 S CA 0.500 58.785 58.200 0.142 0.000 0.957 56 S CB -0.029 63.283 63.200 0.187 0.000 0.784 56 S HN 0.657 nan 8.310 nan 0.000 0.499 57 K N 1.653 122.098 120.400 0.074 0.000 3.012 57 K HA -0.110 4.210 4.320 -0.000 0.000 0.259 57 K C -0.486 176.109 176.600 -0.008 0.000 0.989 57 K CA 0.953 57.258 56.287 0.031 0.000 0.728 57 K CB -2.939 29.560 32.500 -0.003 0.000 1.260 57 K HN 0.618 nan 8.250 nan 0.000 0.480 58 T N 1.493 116.054 114.554 0.012 0.000 2.888 58 T HA 0.217 4.567 4.350 -0.000 0.000 0.301 58 T C 0.572 175.168 174.700 -0.173 0.000 1.001 58 T CA 0.369 62.420 62.100 -0.080 0.000 1.147 58 T CB 0.775 69.608 68.868 -0.059 0.000 0.931 58 T HN 0.142 nan 8.240 nan 0.000 0.541 59 T N 3.121 117.495 114.554 -0.300 0.000 2.900 59 T HA 0.550 4.900 4.350 -0.000 0.000 0.295 59 T C -1.339 173.136 174.700 -0.374 0.000 1.044 59 T CA -0.570 61.414 62.100 -0.194 0.000 0.995 59 T CB 0.904 69.758 68.868 -0.023 0.000 1.072 59 T HN 0.428 nan 8.240 nan 0.000 0.473 60 Y N 1.900 122.279 120.300 0.132 0.000 2.376 60 Y HA 0.657 5.207 4.550 -0.000 0.000 0.340 60 Y C -0.438 175.575 175.900 0.187 0.000 0.965 60 Y CA -1.146 56.982 58.100 0.047 0.000 1.078 60 Y CB 1.377 39.855 38.460 0.029 0.000 1.193 60 Y HN 0.768 nan 8.280 nan 0.000 0.452 61 Y N -0.679 119.728 120.300 0.178 0.000 2.624 61 Y HA 0.540 5.090 4.550 -0.000 0.000 0.334 61 Y C -1.173 174.814 175.900 0.144 0.000 1.155 61 Y CA -1.726 56.452 58.100 0.129 0.000 1.046 61 Y CB 0.769 39.275 38.460 0.078 0.000 1.316 61 Y HN 0.404 nan 8.280 nan 0.000 0.457 62 N N 0.776 119.585 118.700 0.181 0.000 2.453 62 N HA 0.035 4.775 4.740 -0.000 0.000 0.253 62 N C -1.446 174.196 175.510 0.220 0.000 1.252 62 N CA -0.144 52.971 53.050 0.108 0.000 0.917 62 N CB 0.244 38.778 38.487 0.079 0.000 1.117 62 N HN 0.775 nan 8.380 nan 0.000 0.442 63 Y N 2.939 123.270 120.300 0.052 0.000 2.404 63 Y HA 0.145 4.695 4.550 -0.000 0.000 0.344 63 Y C 0.499 176.434 175.900 0.059 0.000 0.970 63 Y CA -0.375 57.778 58.100 0.089 0.000 1.180 63 Y CB 0.092 38.551 38.460 -0.001 0.000 1.138 63 Y HN 0.430 nan 8.280 nan 0.000 0.510 64 K N 2.201 122.357 120.400 -0.405 0.000 2.020 64 K HA -0.344 3.976 4.320 -0.000 0.000 0.142 64 K C -0.195 176.340 176.600 -0.108 0.000 1.458 64 K CA 1.613 57.704 56.287 -0.326 0.000 0.544 64 K CB -1.023 31.172 32.500 -0.508 0.000 0.566 64 K HN 0.836 nan 8.250 nan 0.000 0.927 65 N N 1.935 120.593 118.700 -0.071 0.000 2.320 65 N HA 0.033 4.773 4.740 -0.000 0.000 0.237 65 N C 0.071 175.604 175.510 0.038 0.000 1.129 65 N CA 0.578 53.624 53.050 -0.006 0.000 0.854 65 N CB 0.178 38.663 38.487 -0.003 0.000 1.083 65 N HN 0.661 nan 8.380 nan 0.000 0.504 66 T N -2.687 111.904 114.554 0.060 0.000 2.788 66 T HA 0.208 4.558 4.350 -0.000 0.000 0.280 66 T C 0.742 175.509 174.700 0.113 0.000 0.984 66 T CA -0.276 61.896 62.100 0.121 0.000 0.972 66 T CB 1.950 70.889 68.868 0.118 0.000 1.039 66 T HN -0.049 nan 8.240 nan 0.000 0.530 67 D N -1.825 118.690 120.400 0.191 0.000 2.454 67 D HA -0.019 4.621 4.640 -0.000 0.000 0.219 67 D C 1.430 177.848 176.300 0.197 0.000 1.081 67 D CA -0.015 54.080 54.000 0.159 0.000 0.867 67 D CB 0.167 41.065 40.800 0.163 0.000 1.054 67 D HN 0.774 nan 8.370 nan 0.000 0.500 68 H N -0.432 118.696 119.070 0.097 0.000 2.594 68 H HA 0.337 4.893 4.556 -0.000 0.000 0.279 68 H C -0.189 175.269 175.328 0.216 0.000 1.042 68 H CA -0.256 55.889 56.048 0.162 0.000 1.177 68 H CB -0.069 29.758 29.762 0.108 0.000 1.524 68 H HN 0.113 nan 8.280 nan 0.000 0.537 69 I N 1.938 122.387 120.570 -0.201 0.000 2.447 69 I HA 0.348 4.518 4.170 -0.000 0.000 0.287 69 I C -0.712 175.412 176.117 0.011 0.000 1.023 69 I CA -0.601 60.631 61.300 -0.113 0.000 1.083 69 I CB 1.955 39.784 38.000 -0.285 0.000 1.245 69 I HN -0.066 nan 8.210 nan 0.000 0.434 70 K N 4.410 124.856 120.400 0.077 0.000 2.435 70 K HA 0.907 5.227 4.320 -0.000 0.000 0.251 70 K C -1.081 175.694 176.600 0.292 0.000 0.954 70 K CA -0.803 55.518 56.287 0.056 0.000 0.820 70 K CB 2.965 35.296 32.500 -0.282 0.000 1.292 70 K HN 0.625 nan 8.250 nan 0.000 0.436 71 A N 1.762 124.587 122.820 0.008 0.000 2.384 71 A HA 0.798 5.118 4.320 -0.000 0.000 0.312 71 A C -1.333 175.931 177.584 -0.534 0.000 1.113 71 A CA -0.779 51.138 52.037 -0.200 0.000 0.779 71 A CB 1.526 20.224 19.000 -0.504 0.000 1.307 71 A HN 0.767 nan 8.150 nan 0.000 0.436 72 M N 1.769 121.004 119.600 -0.608 0.000 2.151 72 M HA 0.469 4.949 4.480 -0.000 0.000 0.290 72 M C -0.839 175.344 176.300 -0.196 0.000 0.965 72 M CA -0.359 54.495 55.300 -0.744 0.000 0.930 72 M CB 1.215 33.009 32.600 -1.343 0.000 1.560 72 M HN 0.791 nan 8.290 nan 0.000 0.438 73 R N 6.559 126.994 120.500 -0.108 0.000 2.255 73 R HA 0.550 4.890 4.340 -0.000 0.000 0.326 73 R C -1.691 174.620 176.300 0.017 0.000 0.986 73 R CA -0.332 55.772 56.100 0.007 0.000 0.847 73 R CB 0.932 31.252 30.300 0.033 0.000 1.111 73 R HN 0.792 nan 8.270 nan 0.000 0.452 74 W N 3.510 124.751 121.300 -0.098 0.000 3.029 74 W HA 0.477 5.137 4.660 -0.000 0.000 0.339 74 W C -2.994 173.531 176.519 0.009 0.000 1.198 74 W CA -2.880 54.420 57.345 -0.075 0.000 1.148 74 W CB 0.413 29.836 29.460 -0.061 0.000 1.451 74 W HN 0.362 nan 8.180 nan 0.000 0.564 75 P HA 0.066 nan 4.420 nan 0.000 0.280 75 P C 0.331 177.730 177.300 0.164 0.000 1.386 75 P CA 0.133 63.202 63.100 -0.052 0.000 0.899 75 P CB 0.157 31.645 31.700 -0.352 0.000 1.098 76 F N 3.728 123.534 119.950 -0.241 0.000 2.259 76 F HA 0.015 4.542 4.527 -0.000 0.000 0.298 76 F C 0.879 176.764 175.800 0.142 0.000 1.088 76 F CA 1.023 58.966 58.000 -0.095 0.000 1.358 76 F CB 0.536 39.304 39.000 -0.387 0.000 1.040 76 F HN 0.288 nan 8.300 nan 0.000 0.505 77 Q N -0.495 119.316 119.800 0.018 0.000 2.340 77 Q HA 0.270 4.610 4.340 -0.000 0.000 0.276 77 Q C -2.088 173.802 176.000 -0.183 0.000 1.048 77 Q CA -0.805 54.990 55.803 -0.014 0.000 0.832 77 Q CB 1.580 30.396 28.738 0.130 0.000 1.373 77 Q HN 0.172 nan 8.270 nan 0.000 0.409 78 Y N 1.387 121.617 120.300 -0.116 0.000 2.387 78 Y HA 0.466 5.016 4.550 -0.000 0.000 0.336 78 Y C -0.091 175.738 175.900 -0.118 0.000 1.067 78 Y CA -0.587 57.409 58.100 -0.173 0.000 1.114 78 Y CB 1.686 39.899 38.460 -0.413 0.000 1.208 78 Y HN 0.531 nan 8.280 nan 0.000 0.458 79 N N 3.948 122.688 118.700 0.067 0.000 2.372 79 N HA 0.483 5.223 4.740 -0.000 0.000 0.291 79 N C -1.389 174.102 175.510 -0.032 0.000 1.024 79 N CA -0.365 52.698 53.050 0.021 0.000 0.873 79 N CB 2.164 40.658 38.487 0.012 0.000 1.206 79 N HN 0.416 nan 8.380 nan 0.000 0.486 80 I N 0.921 121.448 120.570 -0.072 0.000 2.512 80 I HA 0.510 4.680 4.170 -0.000 0.000 0.287 80 I C 0.277 176.433 176.117 0.065 0.000 1.069 80 I CA -0.560 60.634 61.300 -0.176 0.000 1.056 80 I CB 1.435 39.001 38.000 -0.723 0.000 1.229 80 I HN 0.492 nan 8.210 nan 0.000 0.429 81 G N 5.490 114.358 108.800 0.113 0.000 2.706 81 G HA2 0.702 4.662 3.960 -0.000 0.000 0.297 81 G HA3 0.702 4.662 3.960 -0.000 0.000 0.297 81 G C -2.250 172.731 174.900 0.135 0.000 1.403 81 G CA -0.512 44.653 45.100 0.108 0.000 0.954 81 G HN 0.425 nan 8.290 nan 0.000 0.500 82 L N 0.137 121.420 121.223 0.100 0.000 2.410 82 L HA 0.970 5.309 4.340 -0.000 0.000 0.270 82 L C -0.185 176.750 176.870 0.108 0.000 0.983 82 L CA -0.314 54.604 54.840 0.131 0.000 0.822 82 L CB 1.707 43.851 42.059 0.143 0.000 1.285 82 L HN 0.973 nan 8.230 nan 0.000 0.409 83 K N 1.735 122.234 120.400 0.166 0.000 2.532 83 K HA 0.837 5.157 4.320 -0.000 0.000 0.265 83 K C -1.107 175.609 176.600 0.193 0.000 0.948 83 K CA -0.123 56.251 56.287 0.144 0.000 0.842 83 K CB 1.777 34.328 32.500 0.085 0.000 1.392 83 K HN 0.699 nan 8.250 nan 0.000 0.436 84 T N -1.227 113.408 114.554 0.134 0.000 2.903 84 T HA 0.605 4.955 4.350 -0.000 0.000 0.299 84 T C 0.524 175.224 174.700 -0.001 0.000 1.093 84 T CA 0.750 62.861 62.100 0.018 0.000 1.002 84 T CB 1.331 70.183 68.868 -0.028 0.000 1.127 84 T HN 1.177 nan 8.240 nan 0.000 0.488 85 N N 1.352 120.023 118.700 -0.048 0.000 2.184 85 N HA 0.198 4.938 4.740 -0.000 0.000 0.206 85 N C 0.164 175.663 175.510 -0.017 0.000 1.151 85 N CA -0.108 52.930 53.050 -0.020 0.000 0.878 85 N CB 0.198 38.671 38.487 -0.024 0.000 1.014 85 N HN 0.706 nan 8.380 nan 0.000 0.512 86 D N 1.441 121.820 120.400 -0.035 0.000 2.363 86 D HA 0.064 4.704 4.640 -0.000 0.000 0.263 86 D C -1.335 174.989 176.300 0.041 0.000 1.258 86 D CA -1.975 52.029 54.000 0.008 0.000 0.907 86 D CB 1.538 42.351 40.800 0.021 0.000 1.107 86 D HN 0.232 nan 8.370 nan 0.000 0.495 87 P HA -0.100 nan 4.420 nan 0.000 0.228 87 P C 0.370 177.683 177.300 0.021 0.000 1.151 87 P CA 0.586 63.700 63.100 0.024 0.000 0.770 87 P CB 0.487 32.194 31.700 0.013 0.000 0.786 88 N N -0.516 118.207 118.700 0.038 0.000 2.280 88 N HA 0.067 4.807 4.740 -0.000 0.000 0.192 88 N C 0.174 175.699 175.510 0.025 0.000 1.109 88 N CA 0.194 53.236 53.050 -0.014 0.000 0.855 88 N CB 0.757 39.206 38.487 -0.063 0.000 0.974 88 N HN 0.092 nan 8.380 nan 0.000 0.482 89 V N 1.327 121.311 119.914 0.116 0.000 2.483 89 V HA 0.310 4.430 4.120 -0.000 0.000 0.295 89 V C -0.556 175.619 176.094 0.136 0.000 1.035 89 V CA -0.658 61.750 62.300 0.181 0.000 0.896 89 V CB 2.106 34.107 31.823 0.298 0.000 0.986 89 V HN -0.086 nan 8.190 nan 0.000 0.447 90 D N 2.749 123.228 120.400 0.131 0.000 2.649 90 D HA 0.434 5.074 4.640 -0.000 0.000 0.249 90 D C -0.747 175.626 176.300 0.123 0.000 1.112 90 D CA -0.415 53.647 54.000 0.103 0.000 0.850 90 D CB 2.307 43.146 40.800 0.065 0.000 1.399 90 D HN 0.394 nan 8.370 nan 0.000 0.503 91 L N 3.641 124.930 121.223 0.110 0.000 2.315 91 L HA 0.304 4.644 4.340 -0.000 0.000 0.283 91 L C 0.898 177.823 176.870 0.090 0.000 1.089 91 L CA 0.227 55.131 54.840 0.107 0.000 0.833 91 L CB 0.105 42.217 42.059 0.088 0.000 1.170 91 L HN 0.516 nan 8.230 nan 0.000 0.442 92 I N 1.934 122.535 120.570 0.052 0.000 3.645 92 I HA 0.291 4.461 4.170 -0.000 0.000 0.300 92 I C 0.204 176.316 176.117 -0.009 0.000 1.260 92 I CA -0.081 61.234 61.300 0.025 0.000 1.365 92 I CB -0.270 37.735 38.000 0.008 0.000 1.077 92 I HN 0.716 nan 8.210 nan 0.000 0.439 93 N N 0.843 119.537 118.700 -0.010 0.000 2.961 93 N HA 0.323 5.063 4.740 -0.000 0.000 0.245 93 N C -1.740 173.813 175.510 0.071 0.000 1.404 93 N CA -0.583 52.414 53.050 -0.087 0.000 0.880 93 N CB 1.762 40.165 38.487 -0.140 0.000 1.461 93 N HN 0.180 nan 8.380 nan 0.000 0.510 94 Y N -1.539 118.809 120.300 0.079 0.000 2.474 94 Y HA 0.621 5.171 4.550 -0.000 0.000 0.326 94 Y C -2.179 173.913 175.900 0.321 0.000 1.160 94 Y CA -1.134 57.103 58.100 0.228 0.000 1.056 94 Y CB 1.085 39.672 38.460 0.211 0.000 1.330 94 Y HN 0.508 nan 8.280 nan 0.000 0.447 95 L N 4.697 126.217 121.223 0.496 0.000 2.365 95 L HA 0.672 5.012 4.340 -0.000 0.000 0.273 95 L C -2.615 174.455 176.870 0.334 0.000 1.000 95 L CA -2.242 52.794 54.840 0.326 0.000 0.819 95 L CB 2.956 45.072 42.059 0.095 0.000 1.284 95 L HN 0.428 nan 8.230 nan 0.000 0.418 96 P HA 0.167 nan 4.420 nan 0.000 0.280 96 P C -0.048 177.602 177.300 0.583 0.000 1.244 96 P CA -0.290 63.008 63.100 0.329 0.000 0.784 96 P CB 1.467 33.291 31.700 0.207 0.000 0.913 97 K N 3.214 123.794 120.400 0.300 0.000 2.116 97 K HA -0.025 4.295 4.320 -0.000 0.000 0.203 97 K C 0.875 177.641 176.600 0.277 0.000 1.052 97 K CA 1.270 57.692 56.287 0.224 0.000 0.952 97 K CB -0.864 31.582 32.500 -0.090 0.000 0.729 97 K HN 0.623 nan 8.250 nan 0.000 0.446 98 N N -0.795 118.029 118.700 0.206 0.000 2.457 98 N HA 0.302 5.042 4.740 -0.000 0.000 0.290 98 N C -0.931 174.691 175.510 0.187 0.000 1.232 98 N CA -0.813 52.340 53.050 0.172 0.000 0.852 98 N CB 1.534 40.083 38.487 0.103 0.000 1.313 98 N HN 0.313 nan 8.380 nan 0.000 0.522 99 K N 0.806 121.298 120.400 0.154 0.000 2.485 99 K HA 0.256 4.576 4.320 -0.000 0.000 0.277 99 K C -0.946 175.722 176.600 0.113 0.000 0.990 99 K CA 0.313 56.687 56.287 0.145 0.000 0.994 99 K CB 0.213 32.779 32.500 0.111 0.000 0.906 99 K HN 0.578 nan 8.250 nan 0.000 0.488 100 I N 3.207 123.844 120.570 0.112 0.000 2.743 100 I HA 0.133 4.303 4.170 -0.000 0.000 0.292 100 I C -1.266 174.886 176.117 0.058 0.000 1.343 100 I CA -0.496 60.844 61.300 0.066 0.000 1.038 100 I CB 1.774 39.800 38.000 0.043 0.000 1.311 100 I HN 0.903 nan 8.210 nan 0.000 0.426 101 D N 3.516 123.932 120.400 0.027 0.000 2.469 101 D HA 0.149 4.789 4.640 -0.000 0.000 0.215 101 D C 0.027 176.324 176.300 -0.005 0.000 1.154 101 D CA -0.106 53.904 54.000 0.017 0.000 0.832 101 D CB 0.397 41.200 40.800 0.004 0.000 1.008 101 D HN 0.251 nan 8.370 nan 0.000 0.506 102 S N 0.117 115.802 115.700 -0.025 0.000 2.563 102 S HA 0.035 4.505 4.470 -0.000 0.000 0.284 102 S C 1.695 176.267 174.600 -0.046 0.000 1.331 102 S CA -0.540 57.633 58.200 -0.045 0.000 1.047 102 S CB 1.795 64.951 63.200 -0.074 0.000 0.859 102 S HN 0.068 nan 8.310 nan 0.000 0.514 103 V N 1.864 121.757 119.914 -0.035 0.000 2.407 103 V HA -0.131 3.989 4.120 -0.000 0.000 0.248 103 V C 0.978 177.042 176.094 -0.050 0.000 1.055 103 V CA 1.725 64.015 62.300 -0.018 0.000 1.049 103 V CB -0.745 31.075 31.823 -0.006 0.000 0.662 103 V HN 0.841 nan 8.190 nan 0.000 0.455 104 N N -0.550 118.091 118.700 -0.098 0.000 2.342 104 N HA 0.392 5.132 4.740 -0.000 0.000 0.293 104 N C -1.234 174.116 175.510 -0.268 0.000 1.026 104 N CA -0.320 52.630 53.050 -0.167 0.000 0.857 104 N CB 2.024 40.439 38.487 -0.120 0.000 1.256 104 N HN -0.090 nan 8.380 nan 0.000 0.484 105 V N 2.424 122.036 119.914 -0.503 0.000 2.347 105 V HA 0.541 4.661 4.120 -0.000 0.000 0.280 105 V C -0.362 175.439 176.094 -0.489 0.000 1.021 105 V CA -0.541 61.400 62.300 -0.599 0.000 0.847 105 V CB 0.806 31.936 31.823 -1.155 0.000 0.990 105 V HN 0.752 nan 8.190 nan 0.000 0.444 106 S N 5.374 120.901 115.700 -0.288 0.000 2.672 106 S HA 0.704 5.174 4.470 -0.000 0.000 0.291 106 S C -0.937 173.577 174.600 -0.144 0.000 1.145 106 S CA -0.522 57.556 58.200 -0.203 0.000 1.013 106 S CB 1.156 64.269 63.200 -0.146 0.000 1.017 106 S HN 0.799 nan 8.310 nan 0.000 0.487 107 Q N 1.709 121.433 119.800 -0.127 0.000 2.462 107 Q HA 0.551 4.891 4.340 -0.000 0.000 0.285 107 Q C -1.360 174.602 176.000 -0.063 0.000 1.035 107 Q CA -0.970 54.785 55.803 -0.080 0.000 0.799 107 Q CB 2.548 31.242 28.738 -0.074 0.000 1.452 107 Q HN 0.578 nan 8.270 nan 0.000 0.404 108 T N 1.167 115.700 114.554 -0.035 0.000 2.887 108 T HA 0.586 4.936 4.350 -0.000 0.000 0.288 108 T C -1.534 173.132 174.700 -0.056 0.000 1.021 108 T CA -0.574 61.504 62.100 -0.036 0.000 1.000 108 T CB 1.196 70.069 68.868 0.009 0.000 1.034 108 T HN 0.336 nan 8.240 nan 0.000 0.467 109 L N 2.505 123.674 121.223 -0.090 0.000 2.313 109 L HA 0.827 5.167 4.340 -0.000 0.000 0.283 109 L C 0.040 176.749 176.870 -0.268 0.000 1.013 109 L CA -0.011 54.764 54.840 -0.109 0.000 0.816 109 L CB 1.017 43.064 42.059 -0.019 0.000 1.236 109 L HN 0.774 nan 8.230 nan 0.000 0.419 110 G N 3.169 111.619 108.800 -0.583 0.000 2.453 110 G HA2 0.500 4.460 3.960 -0.000 0.000 0.323 110 G HA3 0.500 4.460 3.960 -0.000 0.000 0.323 110 G C -2.242 172.303 174.900 -0.592 0.000 1.198 110 G CA -0.378 43.952 45.100 -1.283 0.000 0.959 110 G HN 0.566 nan 8.290 nan 0.000 0.482 111 Y N 0.866 120.893 120.300 -0.455 0.000 2.442 111 Y HA 0.569 5.119 4.550 -0.000 0.000 0.344 111 Y C -0.833 174.989 175.900 -0.129 0.000 0.976 111 Y CA -1.187 56.716 58.100 -0.329 0.000 1.040 111 Y CB 1.981 40.265 38.460 -0.293 0.000 1.228 111 Y HN 0.553 nan 8.280 nan 0.000 0.451 112 N N 4.275 122.435 118.700 -0.899 0.000 2.284 112 N HA 0.609 5.349 4.740 -0.000 0.000 0.300 112 N C -0.215 174.744 175.510 -0.918 0.000 1.047 112 N CA -0.311 52.398 53.050 -0.569 0.000 0.821 112 N CB 1.694 40.027 38.487 -0.258 0.000 1.337 112 N HN 0.764 nan 8.380 nan 0.000 0.482 113 I N 0.521 120.818 120.570 -0.455 0.000 2.919 113 I HA 0.357 4.527 4.170 -0.000 0.000 0.303 113 I C 1.562 177.502 176.117 -0.296 0.000 1.221 113 I CA 1.022 62.159 61.300 -0.273 0.000 1.444 113 I CB -1.216 36.741 38.000 -0.071 0.000 1.331 113 I HN 0.899 nan 8.210 nan 0.000 0.572 114 G N 2.755 111.436 108.800 -0.198 0.000 2.192 114 G HA2 0.378 4.337 3.960 -0.000 0.000 0.193 114 G HA3 0.378 4.337 3.960 -0.000 0.000 0.193 114 G C 1.610 176.379 174.900 -0.219 0.000 0.999 114 G CA 0.780 45.801 45.100 -0.132 0.000 0.659 114 G HN 3.210 nan 8.290 nan 0.000 0.503 115 G N -0.446 108.058 108.800 -0.493 0.000 2.212 115 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.255 115 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.255 115 G C -0.199 174.278 174.900 -0.704 0.000 1.062 115 G CA 0.327 44.796 45.100 -1.052 0.000 0.815 115 G HN 1.125 nan 8.290 nan 0.000 0.497 116 N N 0.218 118.445 118.700 -0.789 0.000 2.501 116 N HA 0.537 5.277 4.740 -0.000 0.000 0.245 116 N C -0.554 174.646 175.510 -0.517 0.000 0.974 116 N CA -0.120 52.644 53.050 -0.477 0.000 0.941 116 N CB 0.857 39.135 38.487 -0.348 0.000 1.122 116 N HN 0.156 nan 8.380 nan 0.000 0.507 117 F N 0.974 120.888 119.950 -0.060 0.000 2.399 117 F HA 0.314 4.841 4.527 -0.000 0.000 0.334 117 F C 0.946 176.715 175.800 -0.051 0.000 1.097 117 F CA -0.734 57.269 58.000 0.005 0.000 1.076 117 F CB 1.259 40.294 39.000 0.060 0.000 1.162 117 F HN 0.257 nan 8.300 nan 0.000 0.495 118 N N 1.665 120.406 118.700 0.069 0.000 2.576 118 N HA 0.211 4.951 4.740 -0.000 0.000 0.269 118 N C -1.061 174.434 175.510 -0.025 0.000 1.058 118 N CA -0.201 52.861 53.050 0.020 0.000 0.860 118 N CB 1.362 39.884 38.487 0.058 0.000 1.249 118 N HN 0.655 nan 8.380 nan 0.000 0.525 130 N N 1.081 119.925 118.700 0.240 0.000 2.409 130 N HA -0.067 4.673 4.740 -0.000 0.000 0.179 130 N C -0.868 174.831 175.510 0.315 0.000 1.032 130 N CA 0.729 53.900 53.050 0.203 0.000 0.898 130 N CB 0.519 39.095 38.487 0.149 0.000 0.971 130 N HN 0.427 nan 8.380 nan 0.000 0.441 131 Y N 0.480 120.886 120.300 0.177 0.000 2.521 131 Y HA 0.238 4.788 4.550 -0.000 0.000 0.328 131 Y C -1.533 174.425 175.900 0.096 0.000 1.151 131 Y CA -1.247 56.934 58.100 0.135 0.000 1.054 131 Y CB 1.422 39.961 38.460 0.132 0.000 1.338 131 Y HN -0.107 nan 8.280 nan 0.000 0.453 132 S N 5.362 120.784 115.700 -0.464 0.000 2.564 132 S HA 0.798 5.268 4.470 -0.000 0.000 0.274 132 S C -1.863 172.476 174.600 -0.435 0.000 1.124 132 S CA -1.037 56.974 58.200 -0.315 0.000 0.869 132 S CB 2.732 65.876 63.200 -0.094 0.000 1.105 132 S HN 0.503 nan 8.310 nan 0.000 0.472 133 K N 1.146 121.414 120.400 -0.220 0.000 2.435 133 K HA 0.756 5.076 4.320 -0.000 0.000 0.251 133 K C -0.878 175.662 176.600 -0.101 0.000 0.954 133 K CA -0.358 55.837 56.287 -0.154 0.000 0.820 133 K CB 2.265 34.731 32.500 -0.057 0.000 1.292 133 K HN 1.064 nan 8.250 nan 0.000 0.436 134 T N -1.074 113.426 114.554 -0.090 0.000 2.883 134 T HA 0.762 5.112 4.350 -0.000 0.000 0.296 134 T C 0.006 174.653 174.700 -0.088 0.000 1.117 134 T CA -0.924 61.127 62.100 -0.081 0.000 1.006 134 T CB 1.190 70.013 68.868 -0.075 0.000 1.191 134 T HN 0.536 nan 8.240 nan 0.000 0.508 135 I N -1.421 119.086 120.570 -0.105 0.000 2.608 135 I HA 0.871 5.041 4.170 -0.000 0.000 0.295 135 I C -0.769 175.256 176.117 -0.153 0.000 1.049 135 I CA -0.843 60.379 61.300 -0.130 0.000 1.063 135 I CB 2.349 40.248 38.000 -0.168 0.000 1.248 135 I HN 0.731 nan 8.210 nan 0.000 0.424 136 S N 4.789 120.405 115.700 -0.140 0.000 2.689 136 S HA 0.697 5.167 4.470 -0.000 0.000 0.274 136 S C -1.469 173.067 174.600 -0.108 0.000 1.176 136 S CA -0.462 57.637 58.200 -0.167 0.000 1.014 136 S CB 0.855 63.983 63.200 -0.120 0.000 1.071 136 S HN 0.827 nan 8.310 nan 0.000 0.478 137 Y N 1.604 121.773 120.300 -0.218 0.000 2.581 137 Y HA 0.607 5.157 4.550 -0.000 0.000 0.337 137 Y C -0.996 174.837 175.900 -0.112 0.000 1.108 137 Y CA -1.085 56.884 58.100 -0.219 0.000 1.033 137 Y CB 0.587 38.824 38.460 -0.370 0.000 1.318 137 Y HN 0.519 nan 8.280 nan 0.000 0.459 138 N N 1.882 120.680 118.700 0.163 0.000 2.492 138 N HA 0.343 5.083 4.740 -0.000 0.000 0.289 138 N C -1.047 174.658 175.510 0.326 0.000 1.133 138 N CA -0.708 52.422 53.050 0.133 0.000 0.961 138 N CB 1.412 39.943 38.487 0.073 0.000 1.186 138 N HN 0.803 nan 8.380 nan 0.000 0.493 139 Q N 0.185 120.111 119.800 0.210 0.000 2.275 139 Q HA 0.088 4.428 4.340 -0.000 0.000 0.314 139 Q C -0.795 175.292 176.000 0.145 0.000 0.851 139 Q CA -0.439 55.484 55.803 0.199 0.000 1.083 139 Q CB 0.152 29.062 28.738 0.287 0.000 1.341 139 Q HN 0.484 nan 8.270 nan 0.000 0.402 140 Q N 1.683 121.550 119.800 0.113 0.000 2.398 140 Q HA -0.148 4.192 4.340 -0.000 0.000 0.329 140 Q C -0.430 175.659 176.000 0.147 0.000 1.079 140 Q CA 1.860 57.723 55.803 0.099 0.000 1.041 140 Q CB 0.055 28.850 28.738 0.094 0.000 1.084 140 Q HN 0.725 nan 8.270 nan 0.000 0.386 141 N N 1.034 119.733 118.700 -0.002 0.000 2.955 141 N HA -0.261 4.479 4.740 -0.000 0.000 0.230 141 N C -1.275 174.022 175.510 -0.355 0.000 0.891 141 N CA 1.239 54.116 53.050 -0.288 0.000 1.002 141 N CB -0.777 37.444 38.487 -0.444 0.000 1.063 141 N HN 0.488 nan 8.380 nan 0.000 0.601 142 Y N 0.195 120.383 120.300 -0.187 0.000 2.631 142 Y HA 0.754 5.304 4.550 -0.000 0.000 0.328 142 Y C 0.135 175.984 175.900 -0.084 0.000 1.118 142 Y CA -0.792 57.224 58.100 -0.141 0.000 1.206 142 Y CB 1.094 39.498 38.460 -0.093 0.000 1.337 142 Y HN -0.001 nan 8.280 nan 0.000 0.515 143 I N 0.339 120.963 120.570 0.090 0.000 2.569 143 I HA 0.425 4.595 4.170 -0.000 0.000 0.290 143 I C -1.225 174.978 176.117 0.143 0.000 1.088 143 I CA -0.252 61.100 61.300 0.086 0.000 1.047 143 I CB 1.411 39.430 38.000 0.032 0.000 1.237 143 I HN 0.488 nan 8.210 nan 0.000 0.421 144 S N 6.078 121.895 115.700 0.194 0.000 2.508 144 S HA 0.542 5.012 4.470 -0.000 0.000 0.284 144 S C -0.795 173.977 174.600 0.288 0.000 1.192 144 S CA -0.454 57.914 58.200 0.281 0.000 1.070 144 S CB 1.231 64.669 63.200 0.397 0.000 1.004 144 S HN 0.643 nan 8.310 nan 0.000 0.493 145 E N 1.665 122.066 120.200 0.336 0.000 2.381 145 E HA 0.244 4.594 4.350 -0.000 0.000 0.286 145 E C -1.642 175.129 176.600 0.285 0.000 0.960 145 E CA -0.495 56.083 56.400 0.297 0.000 0.793 145 E CB 1.273 31.086 29.700 0.188 0.000 1.225 145 E HN 0.372 nan 8.360 nan 0.000 0.420 146 V N 4.403 124.437 119.914 0.201 0.000 2.485 146 V HA -0.003 4.117 4.120 -0.000 0.000 0.287 146 V C 0.953 177.030 176.094 -0.029 0.000 1.022 146 V CA 0.815 63.072 62.300 -0.071 0.000 1.067 146 V CB 0.987 32.677 31.823 -0.222 0.000 0.967 146 V HN 0.750 nan 8.190 nan 0.000 0.479 147 E N 2.786 122.966 120.200 -0.033 0.000 2.250 147 E HA 0.068 4.417 4.350 -0.000 0.000 0.192 147 E C 0.251 176.880 176.600 0.048 0.000 0.986 147 E CA 0.441 56.857 56.400 0.027 0.000 0.849 147 E CB 0.380 30.109 29.700 0.048 0.000 0.797 147 E HN 0.850 nan 8.360 nan 0.000 0.482 148 H N -0.087 118.883 119.070 -0.166 0.000 3.064 148 H HA 0.253 4.809 4.556 -0.000 0.000 0.352 148 H C -1.887 173.278 175.328 -0.273 0.000 1.260 148 H CA -0.830 55.118 56.048 -0.166 0.000 1.160 148 H CB 1.302 30.991 29.762 -0.122 0.000 1.879 148 H HN -0.087 nan 8.280 nan 0.000 0.544 149 Q N 2.355 121.525 119.800 -1.049 0.000 2.617 149 Q HA 0.448 4.788 4.340 -0.000 0.000 0.270 149 Q C -1.850 173.789 176.000 -0.602 0.000 0.967 149 Q CA -0.830 54.463 55.803 -0.850 0.000 0.887 149 Q CB 1.449 29.792 28.738 -0.657 0.000 1.516 149 Q HN 0.909 nan 8.270 nan 0.000 0.395 150 N N -0.730 117.733 118.700 -0.395 0.000 3.449 150 N HA 0.357 5.097 4.740 -0.000 0.000 0.312 150 N C -0.154 175.306 175.510 -0.082 0.000 1.582 150 N CA -0.332 52.617 53.050 -0.168 0.000 0.850 150 N CB -0.024 38.404 38.487 -0.098 0.000 1.822 150 N HN 0.708 nan 8.380 nan 0.000 0.577 151 S N -1.599 114.090 115.700 -0.019 0.000 2.507 151 S HA -0.009 4.461 4.470 -0.000 0.000 0.235 151 S C 0.643 175.265 174.600 0.037 0.000 0.988 151 S CA 0.629 58.840 58.200 0.018 0.000 0.944 151 S CB -0.335 62.882 63.200 0.028 0.000 0.762 151 S HN 0.483 nan 8.310 nan 0.000 0.526 152 K N 0.945 121.359 120.400 0.024 0.000 2.402 152 K HA 0.298 4.617 4.320 -0.000 0.000 0.203 152 K C 0.331 176.963 176.600 0.053 0.000 1.077 152 K CA 0.470 56.791 56.287 0.057 0.000 1.051 152 K CB 1.015 33.548 32.500 0.055 0.000 0.907 152 K HN 0.588 nan 8.250 nan 0.000 0.554 153 S N -1.189 114.499 115.700 -0.021 0.000 2.587 153 S HA 0.538 5.008 4.470 -0.000 0.000 0.269 153 S C -1.394 173.053 174.600 -0.255 0.000 1.154 153 S CA -0.835 57.331 58.200 -0.057 0.000 0.824 153 S CB 2.097 65.316 63.200 0.030 0.000 1.118 153 S HN -0.126 nan 8.310 nan 0.000 0.462 154 V N 0.089 119.814 119.914 -0.315 0.000 2.851 154 V HA 0.925 5.044 4.120 -0.000 0.000 0.307 154 V C -1.015 174.760 176.094 -0.532 0.000 1.129 154 V CA 0.700 62.613 62.300 -0.645 0.000 0.932 154 V CB 1.208 32.384 31.823 -1.078 0.000 1.024 154 V HN 1.738 nan 8.190 nan 0.000 0.426 155 Q N 6.445 125.942 119.800 -0.505 0.000 2.310 155 Q HA 0.619 4.958 4.340 -0.000 0.000 0.270 155 Q C -1.243 174.597 176.000 -0.267 0.000 1.025 155 Q CA -0.578 55.076 55.803 -0.248 0.000 0.772 155 Q CB 1.873 30.581 28.738 -0.050 0.000 1.253 155 Q HN 0.900 nan 8.270 nan 0.000 0.450 156 W N 0.912 122.135 121.300 -0.128 0.000 2.578 156 W HA 0.762 5.422 4.660 -0.000 0.000 0.346 156 W C 0.325 176.809 176.519 -0.060 0.000 1.075 156 W CA -0.920 56.378 57.345 -0.077 0.000 1.233 156 W CB 2.307 31.681 29.460 -0.143 0.000 1.358 156 W HN 0.985 nan 8.180 nan 0.000 0.574 157 G N 2.258 111.217 108.800 0.266 0.000 2.609 157 G HA2 0.623 4.583 3.960 -0.000 0.000 0.308 157 G HA3 0.623 4.583 3.960 -0.000 0.000 0.308 157 G C -1.740 173.259 174.900 0.166 0.000 1.369 157 G CA -0.606 44.592 45.100 0.164 0.000 0.958 157 G HN 0.240 nan 8.290 nan 0.000 0.499 158 I N 2.406 123.028 120.570 0.086 0.000 2.405 158 I HA 0.331 4.500 4.170 -0.000 0.000 0.280 158 I C 0.235 176.428 176.117 0.126 0.000 1.027 158 I CA -0.554 60.769 61.300 0.038 0.000 1.161 158 I CB 1.436 39.252 38.000 -0.306 0.000 1.300 158 I HN 0.546 nan 8.210 nan 0.000 0.463 159 K N 4.199 124.669 120.400 0.117 0.000 2.340 159 K HA 0.938 5.258 4.320 -0.000 0.000 0.244 159 K C -0.417 175.907 176.600 -0.461 0.000 0.973 159 K CA -1.108 55.120 56.287 -0.099 0.000 0.828 159 K CB 1.664 34.006 32.500 -0.263 0.000 1.226 159 K HN 0.345 nan 8.250 nan 0.000 0.437 160 A N 1.722 123.885 122.820 -1.095 0.000 2.553 160 A HA -0.059 4.261 4.320 -0.000 0.000 0.258 160 A C 0.246 177.460 177.584 -0.617 0.000 1.069 160 A CA 0.188 51.539 52.037 -1.142 0.000 0.767 160 A CB -0.746 17.964 19.000 -0.483 0.000 0.997 160 A HN 0.919 nan 8.150 nan 0.000 0.512 161 N N 1.400 119.736 118.700 -0.608 0.000 2.652 161 N HA 0.120 4.860 4.740 -0.000 0.000 0.226 161 N C 0.114 175.443 175.510 -0.302 0.000 1.023 161 N CA 1.138 53.988 53.050 -0.333 0.000 1.126 161 N CB 0.627 38.965 38.487 -0.248 0.000 1.476 161 N HN 0.575 nan 8.380 nan 0.000 0.537 162 S N -0.943 114.452 115.700 -0.509 0.000 2.572 162 S HA 0.576 5.046 4.470 -0.000 0.000 0.274 162 S C -1.953 172.295 174.600 -0.586 0.000 1.150 162 S CA -0.642 57.349 58.200 -0.347 0.000 0.944 162 S CB 0.027 63.133 63.200 -0.158 0.000 1.071 162 S HN 0.160 nan 8.310 nan 0.000 0.479 163 F N 2.578 122.498 119.950 -0.051 0.000 2.507 163 F HA 0.686 5.213 4.527 -0.000 0.000 0.325 163 F C 0.791 176.592 175.800 0.001 0.000 1.116 163 F CA -0.825 57.165 58.000 -0.017 0.000 0.930 163 F CB 1.595 40.563 39.000 -0.053 0.000 1.146 163 F HN 0.574 nan 8.300 nan 0.000 0.447 164 I N 2.048 122.719 120.570 0.168 0.000 2.287 164 I HA 0.822 4.991 4.170 -0.000 0.000 0.290 164 I C 0.159 176.359 176.117 0.139 0.000 1.069 164 I CA 0.228 61.598 61.300 0.116 0.000 1.237 164 I CB -0.247 37.798 38.000 0.075 0.000 1.418 164 I HN 0.882 nan 8.210 nan 0.000 0.481 169 K N -0.440 119.986 120.400 0.043 0.000 2.174 169 K HA 0.853 5.173 4.320 -0.000 0.000 0.275 169 K C -0.128 176.505 176.600 0.056 0.000 1.015 169 K CA -0.150 56.168 56.287 0.052 0.000 0.933 169 K CB 0.973 33.494 32.500 0.036 0.000 1.025 169 K HN 0.624 nan 8.250 nan 0.000 0.463 170 M N 1.785 121.436 119.600 0.086 0.000 2.446 170 M HA 0.319 4.799 4.480 -0.000 0.000 0.294 170 M C -0.092 176.294 176.300 0.142 0.000 1.158 170 M CA -0.962 54.388 55.300 0.084 0.000 0.899 170 M CB 2.728 35.349 32.600 0.035 0.000 1.687 170 M HN 0.852 nan 8.290 nan 0.000 0.455 171 S N 0.674 116.443 115.700 0.115 0.000 2.652 171 S HA 0.452 4.922 4.470 -0.000 0.000 0.270 171 S C 1.090 175.809 174.600 0.198 0.000 1.243 171 S CA -0.244 58.039 58.200 0.138 0.000 0.999 171 S CB 1.298 64.576 63.200 0.129 0.000 0.973 171 S HN 0.935 nan 8.310 nan 0.000 0.544 172 G N -0.471 108.453 108.800 0.207 0.000 2.653 172 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.212 172 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.212 172 G C 0.915 175.941 174.900 0.210 0.000 1.138 172 G CA 0.310 45.573 45.100 0.273 0.000 0.782 172 G HN 0.878 nan 8.290 nan 0.000 0.535 173 H N -0.583 118.619 119.070 0.221 0.000 2.652 173 H HA 0.092 4.648 4.556 -0.000 0.000 0.274 173 H C -0.040 175.309 175.328 0.036 0.000 1.021 173 H CA -0.425 55.675 56.048 0.086 0.000 1.187 173 H CB 0.653 30.398 29.762 -0.027 0.000 1.505 173 H HN 0.246 nan 8.280 nan 0.000 0.530 174 D N 2.515 122.988 120.400 0.121 0.000 2.412 174 D HA -0.023 4.617 4.640 -0.000 0.000 0.257 174 D C -1.558 174.758 176.300 0.027 0.000 1.217 174 D CA -1.466 52.562 54.000 0.046 0.000 0.897 174 D CB 1.685 42.482 40.800 -0.004 0.000 1.132 174 D HN 0.101 nan 8.370 nan 0.000 0.493 175 P HA -0.108 nan 4.420 nan 0.000 0.217 175 P C 0.615 177.939 177.300 0.040 0.000 1.148 175 P CA 0.882 64.018 63.100 0.059 0.000 0.828 175 P CB 0.278 32.008 31.700 0.050 0.000 0.783 176 N N -0.818 117.880 118.700 -0.004 0.000 2.314 176 N HA 0.039 4.779 4.740 -0.000 0.000 0.200 176 N C 0.356 175.803 175.510 -0.106 0.000 1.135 176 N CA -0.184 52.849 53.050 -0.028 0.000 0.835 176 N CB -0.126 38.348 38.487 -0.022 0.000 0.989 176 N HN 0.142 nan 8.380 nan 0.000 0.478 177 L N 0.981 122.077 121.223 -0.213 0.000 2.490 177 L HA -0.008 4.332 4.340 -0.000 0.000 0.274 177 L C 0.303 176.866 176.870 -0.510 0.000 1.201 177 L CA 0.670 55.172 54.840 -0.564 0.000 0.869 177 L CB -0.480 41.021 42.059 -0.929 0.000 1.123 177 L HN 0.127 nan 8.230 nan 0.000 0.484 178 F N 1.693 121.484 119.950 -0.266 0.000 2.778 178 F HA -0.257 4.270 4.527 -0.000 0.000 0.399 178 F C 0.822 176.612 175.800 -0.017 0.000 0.604 178 F CA 0.697 58.588 58.000 -0.181 0.000 1.106 178 F CB -2.668 36.150 39.000 -0.304 0.000 1.643 178 F HN 0.263 nan 8.300 nan 0.000 0.290 179 V N 0.773 120.727 119.914 0.066 0.000 2.694 179 V HA 0.349 4.469 4.120 -0.000 0.000 0.306 179 V C 1.416 177.282 176.094 -0.381 0.000 1.054 179 V CA 0.643 62.866 62.300 -0.129 0.000 1.161 179 V CB 0.514 32.248 31.823 -0.149 0.000 0.916 179 V HN 0.465 nan 8.190 nan 0.000 0.490 180 G N 3.080 111.554 108.800 -0.543 0.000 2.509 180 G HA2 0.376 4.336 3.960 -0.000 0.000 0.269 180 G HA3 0.376 4.336 3.960 -0.000 0.000 0.269 180 G C -0.559 173.885 174.900 -0.759 0.000 1.416 180 G CA -0.262 44.395 45.100 -0.739 0.000 1.052 180 G HN 0.728 nan 8.290 nan 0.000 0.542 181 Y N -1.413 118.825 120.300 -0.104 0.000 2.721 181 Y HA 0.447 4.997 4.550 -0.000 0.000 0.251 181 Y C 0.341 176.189 175.900 -0.087 0.000 1.136 181 Y CA -0.542 57.505 58.100 -0.088 0.000 1.142 181 Y CB 0.584 39.022 38.460 -0.036 0.000 1.212 181 Y HN 0.109 nan 8.280 nan 0.000 0.565 182 K N 1.960 122.343 120.400 -0.028 0.000 2.920 182 K HA 0.226 4.546 4.320 -0.000 0.000 0.175 182 K C -2.370 174.157 176.600 -0.122 0.000 1.099 182 K CA -1.408 54.882 56.287 0.004 0.000 0.939 182 K CB 1.208 33.767 32.500 0.098 0.000 1.148 182 K HN -0.090 nan 8.250 nan 0.000 0.613 183 P HA -0.184 nan 4.420 nan 0.000 0.222 183 P C 0.383 177.502 177.300 -0.302 0.000 1.142 183 P CA 1.270 64.031 63.100 -0.564 0.000 0.788 183 P CB 0.144 31.441 31.700 -0.671 0.000 0.767 184 Y N -0.708 119.644 120.300 0.087 0.000 2.478 184 Y HA 0.219 4.768 4.550 -0.000 0.000 0.261 184 Y C 1.818 177.812 175.900 0.158 0.000 1.127 184 Y CA -0.363 57.811 58.100 0.123 0.000 1.288 184 Y CB -0.588 37.915 38.460 0.071 0.000 1.084 184 Y HN -0.102 nan 8.280 nan 0.000 0.530 185 S N 0.425 116.312 115.700 0.312 0.000 2.573 185 S HA -0.024 4.446 4.470 -0.000 0.000 0.277 185 S C 0.964 175.672 174.600 0.181 0.000 1.346 185 S CA -0.116 58.220 58.200 0.228 0.000 1.034 185 S CB 0.822 64.143 63.200 0.202 0.000 0.879 185 S HN 0.493 nan 8.310 nan 0.000 0.528 186 Q N 1.252 121.108 119.800 0.094 0.000 2.319 186 Q HA 0.196 4.536 4.340 -0.000 0.000 0.209 186 Q C -0.251 175.738 176.000 -0.018 0.000 0.884 186 Q CA -0.184 55.636 55.803 0.029 0.000 0.938 186 Q CB 0.159 28.925 28.738 0.047 0.000 1.098 186 Q HN 0.593 nan 8.270 nan 0.000 0.517 187 N N 2.220 120.926 118.700 0.010 0.000 2.406 187 N HA 0.055 4.795 4.740 -0.000 0.000 0.251 187 N C -1.783 173.718 175.510 -0.014 0.000 1.069 187 N CA -2.044 51.012 53.050 0.011 0.000 0.947 187 N CB 1.126 39.633 38.487 0.033 0.000 1.111 187 N HN -0.110 nan 8.380 nan 0.000 0.497 188 P HA -0.203 nan 4.420 nan 0.000 0.217 188 P C 1.077 178.496 177.300 0.199 0.000 1.148 188 P CA 0.923 64.038 63.100 0.025 0.000 0.828 188 P CB 0.476 32.232 31.700 0.093 0.000 0.783 189 R N 0.881 121.422 120.500 0.068 0.000 2.120 189 R HA -0.111 4.229 4.340 -0.000 0.000 0.234 189 R C 1.684 177.978 176.300 -0.010 0.000 1.123 189 R CA 1.613 57.616 56.100 -0.162 0.000 0.975 189 R CB -1.386 28.762 30.300 -0.252 0.000 0.866 189 R HN 0.061 nan 8.270 nan 0.000 0.446 190 D N -1.005 119.439 120.400 0.075 0.000 2.348 190 D HA -0.129 4.511 4.640 -0.000 0.000 0.216 190 D C 0.619 177.009 176.300 0.149 0.000 0.970 190 D CA 0.715 54.782 54.000 0.111 0.000 0.889 190 D CB -0.051 40.827 40.800 0.130 0.000 0.912 190 D HN 0.267 nan 8.370 nan 0.000 0.524 191 Y N -0.596 119.624 120.300 -0.133 0.000 2.529 191 Y HA 0.125 4.674 4.550 -0.000 0.000 0.290 191 Y C 0.071 175.369 175.900 -1.003 0.000 1.177 191 Y CA -0.040 57.757 58.100 -0.505 0.000 1.305 191 Y CB -0.299 37.828 38.460 -0.555 0.000 1.047 191 Y HN -0.215 nan 8.280 nan 0.000 0.522 192 F N -2.299 117.681 119.950 0.049 0.000 2.629 192 F HA 0.446 4.973 4.527 -0.000 0.000 0.316 192 F C -0.120 175.622 175.800 -0.096 0.000 1.081 192 F CA -2.326 55.665 58.000 -0.015 0.000 0.954 192 F CB 0.649 39.734 39.000 0.141 0.000 1.337 192 F HN -0.393 nan 8.300 nan 0.000 0.474 193 V N 0.797 120.742 119.914 0.053 0.000 2.872 193 V HA 0.290 4.410 4.120 -0.000 0.000 0.307 193 V C -2.277 173.869 176.094 0.087 0.000 1.072 193 V CA -1.217 61.111 62.300 0.047 0.000 1.148 193 V CB -0.187 31.693 31.823 0.094 0.000 0.954 193 V HN 0.573 nan 8.190 nan 0.000 0.490 194 P HA 0.183 nan 4.420 nan 0.000 0.272 194 P C 0.035 177.368 177.300 0.055 0.000 1.240 194 P CA -0.111 63.025 63.100 0.060 0.000 0.791 194 P CB 0.707 32.453 31.700 0.076 0.000 0.978 195 D N 0.751 121.162 120.400 0.019 0.000 2.158 195 D HA -0.188 4.451 4.640 -0.000 0.000 0.197 195 D C 1.466 177.789 176.300 0.039 0.000 0.995 195 D CA 1.724 55.732 54.000 0.012 0.000 0.846 195 D CB -0.839 39.898 40.800 -0.105 0.000 0.941 195 D HN 0.567 nan 8.370 nan 0.000 0.456 196 N N 0.446 119.163 118.700 0.029 0.000 2.520 196 N HA -0.131 4.609 4.740 -0.000 0.000 0.185 196 N C 0.980 176.556 175.510 0.110 0.000 1.068 196 N CA 0.764 53.846 53.050 0.054 0.000 0.911 196 N CB -0.264 38.245 38.487 0.037 0.000 0.961 196 N HN 0.193 nan 8.380 nan 0.000 0.446 197 E N -0.556 119.721 120.200 0.129 0.000 2.476 197 E HA 0.248 4.598 4.350 -0.000 0.000 0.196 197 E C -0.378 176.330 176.600 0.180 0.000 1.029 197 E CA -0.174 56.321 56.400 0.159 0.000 0.896 197 E CB 0.398 30.205 29.700 0.177 0.000 1.012 197 E HN 0.364 nan 8.360 nan 0.000 0.475 198 L N 2.160 123.497 121.223 0.190 0.000 2.334 198 L HA 0.448 4.788 4.340 -0.000 0.000 0.273 198 L C -2.261 174.748 176.870 0.231 0.000 1.013 198 L CA -2.359 52.577 54.840 0.159 0.000 0.816 198 L CB 1.457 43.552 42.059 0.061 0.000 1.278 198 L HN -0.159 nan 8.230 nan 0.000 0.431 199 P HA 0.205 nan 4.420 nan 0.000 0.277 199 P C -2.455 174.696 177.300 -0.248 0.000 1.240 199 P CA -1.674 61.498 63.100 0.120 0.000 0.798 199 P CB 0.736 32.625 31.700 0.316 0.000 0.979 200 P HA -0.110 nan 4.420 nan 0.000 0.216 200 P C 1.672 178.784 177.300 -0.313 0.000 1.150 200 P CA 1.425 64.193 63.100 -0.553 0.000 0.843 200 P CB -0.132 31.510 31.700 -0.095 0.000 0.787 201 L N -1.768 119.358 121.223 -0.162 0.000 2.450 201 L HA -0.099 4.241 4.340 -0.000 0.000 0.224 201 L C 1.884 178.777 176.870 0.038 0.000 1.149 201 L CA 1.158 55.905 54.840 -0.155 0.000 0.816 201 L CB -0.523 41.172 42.059 -0.607 0.000 0.932 201 L HN -0.015 nan 8.230 nan 0.000 0.449 202 V N -1.116 118.794 119.914 -0.007 0.000 2.690 202 V HA -0.136 3.984 4.120 -0.000 0.000 0.240 202 V C 2.116 178.229 176.094 0.033 0.000 1.078 202 V CA 1.083 63.408 62.300 0.040 0.000 1.102 202 V CB -0.325 31.436 31.823 -0.104 0.000 0.800 202 V HN 0.537 nan 8.190 nan 0.000 0.479 203 H N -0.949 118.166 119.070 0.076 0.000 2.548 203 H HA 0.214 4.770 4.556 -0.000 0.000 0.268 203 H C 1.614 177.023 175.328 0.135 0.000 0.975 203 H CA 1.171 57.275 56.048 0.093 0.000 1.195 203 H CB -0.019 29.787 29.762 0.073 0.000 1.397 203 H HN 0.330 nan 8.280 nan 0.000 0.572 204 S N -1.784 114.080 115.700 0.274 0.000 3.608 204 S HA 0.602 5.071 4.470 -0.000 0.000 0.234 204 S C 0.839 175.655 174.600 0.360 0.000 1.077 204 S CA 0.022 58.440 58.200 0.363 0.000 0.827 204 S CB 1.135 64.576 63.200 0.402 0.000 0.964 204 S HN 0.843 nan 8.310 nan 0.000 0.547 205 G N 1.120 110.062 108.800 0.237 0.000 2.352 205 G HA2 0.346 4.306 3.960 -0.000 0.000 0.283 205 G HA3 0.346 4.306 3.960 -0.000 0.000 0.283 205 G C -2.345 172.504 174.900 -0.086 0.000 1.308 205 G CA -0.784 44.356 45.100 0.066 0.000 0.892 205 G HN 0.232 nan 8.290 nan 0.000 0.504 206 F N 1.742 121.281 119.950 -0.684 0.000 2.482 206 F HA 0.652 5.179 4.527 -0.000 0.000 0.331 206 F C -0.425 175.149 175.800 -0.377 0.000 1.115 206 F CA -1.828 55.715 58.000 -0.761 0.000 0.955 206 F CB 1.884 39.920 39.000 -1.606 0.000 1.136 206 F HN 0.260 nan 8.300 nan 0.000 0.452 207 N N 7.909 126.241 118.700 -0.613 0.000 2.955 207 N HA 0.213 4.953 4.740 -0.000 0.000 0.242 207 N C -2.775 172.179 175.510 -0.925 0.000 1.123 207 N CA -1.137 51.640 53.050 -0.454 0.000 0.949 207 N CB 0.942 39.346 38.487 -0.138 0.000 1.214 207 N HN 0.342 nan 8.380 nan 0.000 0.504 208 P HA 0.015 nan 4.420 nan 0.000 0.269 208 P C -0.286 176.731 177.300 -0.472 0.000 1.215 208 P CA -0.008 62.474 63.100 -1.030 0.000 0.780 208 P CB 1.060 32.308 31.700 -0.753 0.000 0.898 209 S N 1.868 117.294 115.700 -0.457 0.000 2.423 209 S HA 0.576 5.045 4.470 -0.000 0.000 0.213 209 S C -1.463 172.857 174.600 -0.465 0.000 1.131 209 S CA -0.521 57.525 58.200 -0.257 0.000 1.155 209 S CB -0.702 62.422 63.200 -0.126 0.000 1.202 209 S HN 0.240 nan 8.310 nan 0.000 0.441 210 F N 2.919 122.685 119.950 -0.306 0.000 2.593 210 F HA 0.700 5.227 4.527 -0.000 0.000 0.320 210 F C 0.093 175.780 175.800 -0.190 0.000 1.060 210 F CA -0.922 56.852 58.000 -0.376 0.000 0.940 210 F CB 1.656 40.176 39.000 -0.801 0.000 1.268 210 F HN 0.264 nan 8.300 nan 0.000 0.475 211 I N 1.421 122.052 120.570 0.102 0.000 2.730 211 I HA 0.765 4.935 4.170 -0.000 0.000 0.298 211 I C -1.120 175.151 176.117 0.257 0.000 1.089 211 I CA -0.910 60.455 61.300 0.108 0.000 1.041 211 I CB 2.240 40.263 38.000 0.038 0.000 1.235 211 I HN 0.673 nan 8.210 nan 0.000 0.423 212 A N 3.184 126.091 122.820 0.144 0.000 2.437 212 A HA 0.742 5.062 4.320 -0.000 0.000 0.293 212 A C -0.867 176.711 177.584 -0.010 0.000 1.038 212 A CA -0.436 51.697 52.037 0.161 0.000 0.708 212 A CB 1.628 20.741 19.000 0.189 0.000 1.251 212 A HN 0.567 nan 8.150 nan 0.000 0.409 213 T N 2.119 116.641 114.554 -0.054 0.000 2.794 213 T HA 0.629 4.979 4.350 -0.000 0.000 0.280 213 T C -0.044 174.596 174.700 -0.101 0.000 0.987 213 T CA -0.328 61.660 62.100 -0.187 0.000 0.993 213 T CB 1.143 69.715 68.868 -0.493 0.000 0.939 213 T HN 1.524 nan 8.240 nan 0.000 0.449 214 V N 0.804 120.702 119.914 -0.027 0.000 2.735 214 V HA 0.948 5.067 4.120 -0.000 0.000 0.310 214 V C -0.139 176.052 176.094 0.162 0.000 1.061 214 V CA -1.056 61.311 62.300 0.113 0.000 0.913 214 V CB 1.865 33.841 31.823 0.256 0.000 1.005 214 V HN 0.917 nan 8.190 nan 0.000 0.428 215 S N 2.621 118.404 115.700 0.138 0.000 2.549 215 S HA 0.627 5.097 4.470 -0.000 0.000 0.297 215 S C -0.648 173.945 174.600 -0.012 0.000 1.115 215 S CA -0.541 57.709 58.200 0.084 0.000 1.059 215 S CB 1.380 64.637 63.200 0.094 0.000 1.046 215 S HN 1.287 nan 8.310 nan 0.000 0.506 216 H N 1.475 120.320 119.070 -0.375 0.000 2.689 216 H HA 0.263 4.819 4.556 -0.000 0.000 0.346 216 H C -0.957 174.099 175.328 -0.455 0.000 1.037 216 H CA -0.480 55.225 56.048 -0.573 0.000 1.234 216 H CB 1.317 30.175 29.762 -1.508 0.000 1.572 216 H HN 0.696 nan 8.280 nan 0.000 0.524 217 E N 4.689 124.399 120.200 -0.817 0.000 2.341 217 E HA -0.017 4.333 4.350 -0.000 0.000 0.256 217 E C 0.033 176.222 176.600 -0.685 0.000 1.125 217 E CA 0.135 56.175 56.400 -0.601 0.000 0.939 217 E CB 0.331 29.787 29.700 -0.407 0.000 0.991 217 E HN 0.453 nan 8.360 nan 0.000 0.458 218 K N 0.694 120.849 120.400 -0.408 0.000 2.530 218 K HA -0.014 4.306 4.320 -0.000 0.000 0.280 218 K C 1.121 177.620 176.600 -0.167 0.000 1.004 218 K CA 0.986 57.132 56.287 -0.235 0.000 1.071 218 K CB 0.155 32.569 32.500 -0.144 0.000 0.876 218 K HN 0.805 nan 8.250 nan 0.000 0.487 219 G N 1.590 110.349 108.800 -0.069 0.000 2.166 219 G HA2 -0.331 3.628 3.960 -0.000 0.000 0.260 219 G HA3 -0.331 3.628 3.960 -0.000 0.000 0.260 219 G C 0.647 175.526 174.900 -0.034 0.000 0.986 219 G CA 0.831 45.915 45.100 -0.027 0.000 0.683 219 G HN 0.680 nan 8.290 nan 0.000 0.527 220 S N -0.972 114.679 115.700 -0.081 0.000 2.556 220 S HA 0.570 5.040 4.470 -0.000 0.000 0.216 220 S C 1.034 175.673 174.600 0.064 0.000 0.970 220 S CA 0.722 58.885 58.200 -0.061 0.000 0.912 220 S CB 1.054 64.144 63.200 -0.182 0.000 0.790 220 S HN 2.180 nan 8.310 nan 0.000 0.504 221 G N 0.429 109.332 108.800 0.173 0.000 2.308 221 G HA2 0.311 4.271 3.960 -0.000 0.000 0.288 221 G HA3 0.311 4.271 3.960 -0.000 0.000 0.288 221 G C -0.991 174.077 174.900 0.280 0.000 1.722 221 G CA -0.594 44.629 45.100 0.205 0.000 0.924 221 G HN -0.004 nan 8.290 nan 0.000 0.732 222 D N 0.179 120.691 120.400 0.186 0.000 2.317 222 D HA 0.108 4.748 4.640 -0.000 0.000 0.211 222 D C 1.725 178.133 176.300 0.180 0.000 0.966 222 D CA 1.776 55.889 54.000 0.189 0.000 0.876 222 D CB 0.420 41.263 40.800 0.072 0.000 0.927 222 D HN 0.727 nan 8.370 nan 0.000 0.519 223 T N -2.454 112.180 114.554 0.133 0.000 2.887 223 T HA 0.733 5.083 4.350 -0.000 0.000 0.288 223 T C -0.272 174.467 174.700 0.066 0.000 1.021 223 T CA -0.791 61.326 62.100 0.028 0.000 1.000 223 T CB 2.440 71.297 68.868 -0.019 0.000 1.034 223 T HN -0.255 nan 8.240 nan 0.000 0.467 224 S N 1.064 116.740 115.700 -0.040 0.000 2.546 224 S HA 0.435 4.905 4.470 -0.000 0.000 0.272 224 S C -1.124 173.286 174.600 -0.317 0.000 1.140 224 S CA -0.959 57.174 58.200 -0.111 0.000 0.920 224 S CB 1.697 64.934 63.200 0.062 0.000 1.083 224 S HN 0.807 nan 8.310 nan 0.000 0.476 225 E N 1.444 121.424 120.200 -0.366 0.000 2.191 225 E HA 0.517 4.866 4.350 -0.000 0.000 0.278 225 E C -1.418 174.912 176.600 -0.450 0.000 0.972 225 E CA -0.394 55.843 56.400 -0.272 0.000 0.804 225 E CB 1.174 30.799 29.700 -0.126 0.000 1.110 225 E HN 0.382 nan 8.360 nan 0.000 0.394 226 F N 1.295 121.323 119.950 0.132 0.000 2.507 226 F HA 0.284 4.811 4.527 -0.000 0.000 0.325 226 F C 0.221 176.132 175.800 0.184 0.000 1.116 226 F CA -0.782 57.319 58.000 0.169 0.000 0.930 226 F CB 1.743 40.874 39.000 0.219 0.000 1.146 226 F HN 0.270 nan 8.300 nan 0.000 0.447 227 E N 4.320 124.690 120.200 0.284 0.000 2.129 227 E HA 0.501 4.851 4.350 -0.000 0.000 0.268 227 E C -0.898 175.808 176.600 0.177 0.000 0.900 227 E CA -0.401 56.094 56.400 0.160 0.000 0.755 227 E CB 2.022 31.758 29.700 0.059 0.000 1.117 227 E HN 0.464 nan 8.360 nan 0.000 0.410 228 I N 2.566 123.239 120.570 0.171 0.000 2.378 228 I HA 0.246 4.415 4.170 -0.000 0.000 0.291 228 I C -0.191 175.939 176.117 0.022 0.000 0.992 228 I CA -0.453 60.934 61.300 0.145 0.000 1.154 228 I CB 1.858 39.973 38.000 0.192 0.000 1.315 228 I HN 0.335 nan 8.210 nan 0.000 0.448 229 T N 5.341 119.949 114.554 0.090 0.000 2.797 229 T HA 0.523 4.873 4.350 -0.000 0.000 0.279 229 T C -1.072 173.797 174.700 0.281 0.000 0.991 229 T CA -0.428 61.707 62.100 0.059 0.000 0.979 229 T CB 0.852 69.725 68.868 0.007 0.000 0.943 229 T HN 0.137 nan 8.240 nan 0.000 0.444 230 Y N 1.301 121.560 120.300 -0.069 0.000 2.361 230 Y HA 0.726 5.276 4.550 -0.000 0.000 0.337 230 Y C 0.553 176.451 175.900 -0.003 0.000 0.965 230 Y CA -0.882 57.215 58.100 -0.006 0.000 1.091 230 Y CB 2.100 40.591 38.460 0.051 0.000 1.182 230 Y HN 0.940 nan 8.280 nan 0.000 0.450 231 G N 2.572 111.456 108.800 0.140 0.000 2.578 231 G HA2 0.778 4.737 3.960 -0.000 0.000 0.302 231 G HA3 0.778 4.737 3.960 -0.000 0.000 0.302 231 G C -1.580 173.344 174.900 0.041 0.000 1.243 231 G CA -1.191 43.946 45.100 0.060 0.000 0.843 231 G HN 0.581 nan 8.290 nan 0.000 0.486 232 R N -1.057 119.421 120.500 -0.036 0.000 2.690 232 R HA 0.578 4.918 4.340 -0.000 0.000 0.269 232 R C -1.998 174.244 176.300 -0.097 0.000 1.037 232 R CA -1.102 54.907 56.100 -0.152 0.000 0.877 232 R CB 1.088 31.189 30.300 -0.330 0.000 1.255 232 R HN 0.346 nan 8.270 nan 0.000 0.467 233 N N 1.612 120.243 118.700 -0.115 0.000 2.392 233 N HA 0.404 5.143 4.740 -0.000 0.000 0.283 233 N C -0.829 174.614 175.510 -0.111 0.000 1.003 233 N CA -0.618 52.389 53.050 -0.072 0.000 0.892 233 N CB 1.525 39.985 38.487 -0.044 0.000 1.193 233 N HN 0.457 nan 8.380 nan 0.000 0.487 234 M N 0.905 120.457 119.600 -0.080 0.000 2.404 234 M HA 0.423 4.903 4.480 -0.000 0.000 0.338 234 M C -0.398 175.775 176.300 -0.213 0.000 1.150 234 M CA -0.589 54.635 55.300 -0.127 0.000 1.016 234 M CB 1.215 33.815 32.600 0.000 0.000 1.672 234 M HN 0.282 nan 8.290 nan 0.000 0.448 235 D N 0.973 121.070 120.400 -0.506 0.000 2.340 235 D HA 0.714 5.354 4.640 -0.000 0.000 0.243 235 D C -0.977 175.069 176.300 -0.425 0.000 0.988 235 D CA -0.272 53.385 54.000 -0.572 0.000 0.959 235 D CB 2.177 42.413 40.800 -0.941 0.000 1.226 235 D HN 0.249 nan 8.370 nan 0.000 0.509 236 V N 0.870 120.664 119.914 -0.200 0.000 2.531 236 V HA 0.463 4.583 4.120 -0.000 0.000 0.301 236 V C -0.341 175.709 176.094 -0.074 0.000 1.034 236 V CA -0.554 61.686 62.300 -0.100 0.000 0.865 236 V CB 2.048 33.841 31.823 -0.050 0.000 0.995 236 V HN 0.519 nan 8.190 nan 0.000 0.424 237 T N 3.850 118.426 114.554 0.036 0.000 2.791 237 T HA 0.495 4.845 4.350 -0.000 0.000 0.288 237 T C -0.654 174.090 174.700 0.074 0.000 0.999 237 T CA -0.346 61.852 62.100 0.164 0.000 0.952 237 T CB 0.345 69.481 68.868 0.446 0.000 0.938 237 T HN 0.696 nan 8.240 nan 0.000 0.444 238 H N 1.264 120.467 119.070 0.221 0.000 2.489 238 H HA 0.614 5.170 4.556 -0.000 0.000 0.322 238 H C 0.025 175.456 175.328 0.171 0.000 1.091 238 H CA -0.529 55.620 56.048 0.169 0.000 1.291 238 H CB 1.020 30.764 29.762 -0.031 0.000 1.436 238 H HN 0.730 nan 8.280 nan 0.000 0.480 239 A N 3.442 126.447 122.820 0.308 0.000 2.258 239 A HA 0.451 4.771 4.320 -0.000 0.000 0.316 239 A C -0.276 177.342 177.584 0.057 0.000 1.279 239 A CA -0.670 51.391 52.037 0.039 0.000 0.876 239 A CB 0.393 19.184 19.000 -0.347 0.000 1.170 239 A HN 0.697 nan 8.150 nan 0.000 0.520 240 T N 2.351 116.876 114.554 -0.050 0.000 2.824 240 T HA 0.405 4.754 4.350 -0.000 0.000 0.280 240 T C 0.269 174.875 174.700 -0.156 0.000 0.995 240 T CA -0.544 61.522 62.100 -0.057 0.000 1.009 240 T CB 1.040 69.871 68.868 -0.061 0.000 0.955 240 T HN 0.701 nan 8.240 nan 0.000 0.452 241 R N 2.726 123.184 120.500 -0.070 0.000 2.389 241 R HA 0.265 4.604 4.340 -0.000 0.000 0.295 241 R C -0.629 175.522 176.300 -0.249 0.000 1.075 241 R CA -0.365 55.604 56.100 -0.218 0.000 1.005 241 R CB 0.371 30.623 30.300 -0.080 0.000 0.987 241 R HN 0.438 nan 8.270 nan 0.000 0.452 242 R N 2.432 122.604 120.500 -0.546 0.000 2.670 242 R HA 0.318 4.658 4.340 -0.000 0.000 0.289 242 R C -0.771 175.258 176.300 -0.452 0.000 0.965 242 R CA -0.715 55.046 56.100 -0.565 0.000 0.899 242 R CB 2.086 31.784 30.300 -1.004 0.000 1.173 242 R HN 0.810 nan 8.270 nan 0.000 0.456 243 T N -1.933 112.521 114.554 -0.168 0.000 2.840 243 T HA 0.379 4.729 4.350 -0.000 0.000 0.287 243 T C 0.495 175.240 174.700 0.076 0.000 0.991 243 T CA -0.733 61.358 62.100 -0.015 0.000 0.964 243 T CB 1.481 70.359 68.868 0.017 0.000 0.954 243 T HN 0.582 nan 8.240 nan 0.000 0.438 247 G N 0.449 109.356 108.800 0.178 0.000 2.205 247 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.261 247 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.261 247 G C 0.209 175.221 174.900 0.187 0.000 0.980 247 G CA 0.395 45.585 45.100 0.150 0.000 0.632 247 G HN 0.849 nan 8.290 nan 0.000 0.533 248 N N 0.144 118.970 118.700 0.210 0.000 2.497 248 N HA 0.622 5.361 4.740 -0.000 0.000 0.268 248 N C 0.272 175.909 175.510 0.211 0.000 1.171 248 N CA 1.066 54.236 53.050 0.199 0.000 0.948 248 N CB 0.643 39.228 38.487 0.163 0.000 1.069 248 N HN 0.621 nan 8.380 nan 0.000 0.460 249 S N -0.273 115.526 115.700 0.164 0.000 2.621 249 S HA 0.884 5.354 4.470 -0.000 0.000 0.302 249 S C -0.967 173.652 174.600 0.032 0.000 1.093 249 S CA -0.351 57.845 58.200 -0.008 0.000 1.017 249 S CB 0.676 63.676 63.200 -0.332 0.000 1.077 249 S HN 0.864 nan 8.310 nan 0.000 0.517 250 Y N -1.195 118.992 120.300 -0.189 0.000 2.713 250 Y HA 0.687 5.236 4.550 -0.000 0.000 0.335 250 Y C -2.082 173.671 175.900 -0.245 0.000 1.222 250 Y CA -1.466 56.522 58.100 -0.187 0.000 1.061 250 Y CB 0.499 38.898 38.460 -0.101 0.000 1.314 250 Y HN 0.426 nan 8.280 nan 0.000 0.453 251 L N 2.157 123.261 121.223 -0.199 0.000 2.309 251 L HA 0.567 4.907 4.340 -0.000 0.000 0.282 251 L C -0.461 176.340 176.870 -0.116 0.000 1.036 251 L CA -0.631 54.003 54.840 -0.344 0.000 0.806 251 L CB 1.879 43.624 42.059 -0.523 0.000 1.220 251 L HN 0.788 nan 8.230 nan 0.000 0.429 252 E N 1.127 121.239 120.200 -0.147 0.000 2.222 252 E HA 0.555 4.905 4.350 -0.000 0.000 0.267 252 E C -0.668 175.918 176.600 -0.024 0.000 0.884 252 E CA -0.670 55.721 56.400 -0.014 0.000 0.764 252 E CB 2.010 31.725 29.700 0.024 0.000 1.169 252 E HN 0.689 nan 8.360 nan 0.000 0.413 253 G N 1.559 110.368 108.800 0.015 0.000 2.389 253 G HA2 0.495 4.455 3.960 -0.000 0.000 0.317 253 G HA3 0.495 4.455 3.960 -0.000 0.000 0.317 253 G C -0.757 174.189 174.900 0.077 0.000 1.137 253 G CA -0.323 44.813 45.100 0.060 0.000 0.870 253 G HN 0.487 nan 8.290 nan 0.000 0.496 254 S N 0.579 116.348 115.700 0.115 0.000 2.627 254 S HA 0.849 5.319 4.470 -0.000 0.000 0.283 254 S C -0.668 174.018 174.600 0.144 0.000 1.127 254 S CA -1.029 57.236 58.200 0.109 0.000 0.863 254 S CB 2.701 65.956 63.200 0.091 0.000 1.121 254 S HN 0.785 nan 8.310 nan 0.000 0.479 255 R N 0.011 120.584 120.500 0.123 0.000 2.740 255 R HA 0.646 4.985 4.340 -0.000 0.000 0.273 255 R C -1.693 174.661 176.300 0.089 0.000 0.998 255 R CA -0.671 55.499 56.100 0.116 0.000 0.900 255 R CB 1.590 31.971 30.300 0.136 0.000 1.223 255 R HN 0.805 nan 8.270 nan 0.000 0.466 256 I N 3.464 124.065 120.570 0.051 0.000 2.428 256 I HA 0.215 4.385 4.170 -0.000 0.000 0.279 256 I C -0.095 176.000 176.117 -0.037 0.000 1.040 256 I CA -0.535 60.774 61.300 0.016 0.000 1.171 256 I CB 0.954 38.960 38.000 0.010 0.000 1.312 256 I HN 0.511 nan 8.210 nan 0.000 0.470 257 H N 7.090 126.080 119.070 -0.133 0.000 2.707 257 H HA 0.110 4.665 4.556 -0.000 0.000 0.359 257 H C 0.288 175.473 175.328 -0.239 0.000 1.113 257 H CA 0.497 56.411 56.048 -0.224 0.000 1.422 257 H CB 0.666 30.307 29.762 -0.202 0.000 1.443 257 H HN 0.641 nan 8.280 nan 0.000 0.591 258 N N 1.829 120.030 118.700 -0.833 0.000 2.714 258 N HA -0.249 4.491 4.740 -0.000 0.000 0.252 258 N C 0.748 176.042 175.510 -0.359 0.000 1.014 258 N CA 0.110 52.824 53.050 -0.561 0.000 0.735 258 N CB -0.511 37.696 38.487 -0.467 0.000 0.924 258 N HN 0.682 nan 8.380 nan 0.000 0.540 259 A N -0.306 122.303 122.820 -0.353 0.000 1.898 259 A HA 0.038 4.358 4.320 -0.000 0.000 0.216 259 A C 0.460 177.531 177.584 -0.854 0.000 1.181 259 A CA 1.180 52.900 52.037 -0.528 0.000 0.620 259 A CB 0.099 18.857 19.000 -0.403 0.000 0.819 259 A HN 0.351 nan 8.150 nan 0.000 0.442 260 F N -0.132 119.741 119.950 -0.128 0.000 2.810 260 F HA 0.413 4.939 4.527 -0.000 0.000 0.373 260 F C -0.094 175.654 175.800 -0.088 0.000 1.174 260 F CA -1.176 56.776 58.000 -0.080 0.000 1.141 260 F CB 1.176 40.141 39.000 -0.058 0.000 1.420 260 F HN 0.071 nan 8.300 nan 0.000 0.518 261 V N -0.375 119.546 119.914 0.012 0.000 2.904 261 V HA 0.474 4.594 4.120 -0.000 0.000 0.305 261 V C 0.712 176.817 176.094 0.018 0.000 1.067 261 V CA -1.041 61.250 62.300 -0.015 0.000 1.044 261 V CB 1.369 33.153 31.823 -0.064 0.000 1.050 261 V HN 0.789 nan 8.190 nan 0.000 0.475 262 N N 1.058 119.753 118.700 -0.008 0.000 2.727 262 N HA -0.184 4.556 4.740 -0.000 0.000 0.249 262 N C 0.086 175.572 175.510 -0.040 0.000 1.048 262 N CA 0.981 54.014 53.050 -0.029 0.000 0.714 262 N CB -0.899 37.568 38.487 -0.034 0.000 0.959 262 N HN 0.836 nan 8.380 nan 0.000 0.544 263 R N 0.995 121.507 120.500 0.019 0.000 2.609 263 R HA 0.155 4.495 4.340 -0.000 0.000 0.271 263 R C -0.137 176.043 176.300 -0.200 0.000 1.403 263 R CA 0.145 56.307 56.100 0.104 0.000 1.138 263 R CB -0.192 30.277 30.300 0.281 0.000 1.142 263 R HN 0.309 nan 8.270 nan 0.000 0.559 264 N N 1.265 119.596 118.700 -0.615 0.000 2.361 264 N HA 0.161 4.901 4.740 -0.000 0.000 0.302 264 N C -1.415 173.433 175.510 -1.103 0.000 1.074 264 N CA -0.695 51.992 53.050 -0.605 0.000 0.850 264 N CB 1.928 40.227 38.487 -0.312 0.000 1.228 264 N HN 0.397 nan 8.380 nan 0.000 0.491 265 Y N 1.477 121.315 120.300 -0.770 0.000 2.342 265 Y HA 0.307 4.857 4.550 -0.000 0.000 0.338 265 Y C -0.926 174.804 175.900 -0.284 0.000 0.965 265 Y CA -0.495 57.218 58.100 -0.645 0.000 1.159 265 Y CB 0.938 39.256 38.460 -0.236 0.000 1.157 265 Y HN 0.364 nan 8.280 nan 0.000 0.486 266 T N 6.291 120.643 114.554 -0.337 0.000 2.807 266 T HA 0.494 4.844 4.350 -0.000 0.000 0.279 266 T C -1.015 173.437 174.700 -0.413 0.000 0.993 266 T CA -0.562 61.339 62.100 -0.333 0.000 0.970 266 T CB 1.423 70.193 68.868 -0.164 0.000 0.950 266 T HN 0.406 nan 8.240 nan 0.000 0.441 267 V N 3.529 123.170 119.914 -0.455 0.000 2.540 267 V HA 0.524 4.644 4.120 -0.000 0.000 0.302 267 V C -0.048 175.773 176.094 -0.454 0.000 1.035 267 V CA -1.010 60.992 62.300 -0.497 0.000 0.873 267 V CB 1.945 33.345 31.823 -0.705 0.000 0.992 267 V HN 0.735 nan 8.190 nan 0.000 0.428 268 K N 3.865 124.025 120.400 -0.401 0.000 2.240 268 K HA 0.540 4.860 4.320 -0.000 0.000 0.271 268 K C -1.782 174.620 176.600 -0.331 0.000 1.018 268 K CA -0.436 55.706 56.287 -0.241 0.000 0.874 268 K CB 0.818 33.247 32.500 -0.120 0.000 1.098 268 K HN 0.625 nan 8.250 nan 0.000 0.458 269 Y N 1.765 122.118 120.300 0.087 0.000 2.377 269 Y HA 0.253 4.803 4.550 -0.000 0.000 0.339 269 Y C -0.090 175.836 175.900 0.044 0.000 1.011 269 Y CA -0.781 57.364 58.100 0.075 0.000 1.093 269 Y CB 1.793 40.358 38.460 0.175 0.000 1.201 269 Y HN 0.562 nan 8.280 nan 0.000 0.455 270 E N 3.251 123.512 120.200 0.101 0.000 2.158 270 E HA 0.579 4.929 4.350 -0.000 0.000 0.271 270 E C -1.480 175.085 176.600 -0.058 0.000 0.911 270 E CA -0.912 55.491 56.400 0.005 0.000 0.767 270 E CB 1.383 31.062 29.700 -0.036 0.000 1.120 270 E HN 0.568 nan 8.360 nan 0.000 0.405 271 V N 2.214 122.069 119.914 -0.098 0.000 2.630 271 V HA 0.566 4.686 4.120 -0.000 0.000 0.305 271 V C -0.447 175.453 176.094 -0.323 0.000 1.046 271 V CA -0.991 61.190 62.300 -0.198 0.000 0.934 271 V CB 1.767 33.474 31.823 -0.193 0.000 1.003 271 V HN 0.677 nan 8.190 nan 0.000 0.451 272 N N 2.526 121.031 118.700 -0.324 0.000 2.476 272 N HA 0.293 5.033 4.740 -0.000 0.000 0.257 272 N C 0.078 175.324 175.510 -0.441 0.000 0.970 272 N CA -0.502 52.359 53.050 -0.315 0.000 0.938 272 N CB 1.359 39.713 38.487 -0.222 0.000 1.144 272 N HN 0.931 nan 8.380 nan 0.000 0.500 273 W N 3.225 124.415 121.300 -0.182 0.000 2.392 273 W HA -0.080 4.580 4.660 -0.000 0.000 0.279 273 W C 2.322 178.570 176.519 -0.451 0.000 1.225 273 W CA 1.243 58.462 57.345 -0.209 0.000 1.233 273 W CB -0.052 29.359 29.460 -0.081 0.000 1.122 273 W HN 0.605 nan 8.180 nan 0.000 0.561 274 K N 0.166 120.450 120.400 -0.194 0.000 2.029 274 K HA -0.044 4.276 4.320 -0.000 0.000 0.205 274 K C 1.775 178.076 176.600 -0.499 0.000 1.042 274 K CA 1.822 57.950 56.287 -0.266 0.000 0.949 274 K CB -1.652 30.787 32.500 -0.102 0.000 0.740 274 K HN 0.269 nan 8.250 nan 0.000 0.442 275 T N -3.603 110.707 114.554 -0.406 0.000 3.067 275 T HA -0.008 4.342 4.350 -0.000 0.000 0.257 275 T C 0.560 175.048 174.700 -0.354 0.000 1.105 275 T CA 0.982 62.893 62.100 -0.315 0.000 1.104 275 T CB -0.282 68.484 68.868 -0.171 0.000 0.925 275 T HN 0.628 nan 8.240 nan 0.000 0.498 276 H N -0.473 118.348 119.070 -0.414 0.000 3.080 276 H HA -0.113 4.443 4.556 -0.000 0.000 0.254 276 H C 0.415 175.507 175.328 -0.393 0.000 1.179 276 H CA 0.919 56.545 56.048 -0.702 0.000 1.144 276 H CB -2.371 27.015 29.762 -0.625 0.000 1.261 276 H HN 0.894 nan 8.280 nan 0.000 0.333 277 E N 1.179 121.262 120.200 -0.195 0.000 2.373 277 E HA 0.671 5.021 4.350 -0.000 0.000 0.263 277 E C 0.454 176.975 176.600 -0.132 0.000 1.073 277 E CA 0.192 56.521 56.400 -0.118 0.000 0.894 277 E CB 1.198 30.839 29.700 -0.098 0.000 1.008 277 E HN 0.379 nan 8.360 nan 0.000 0.420 278 I N 1.419 121.920 120.570 -0.116 0.000 2.466 278 I HA 0.346 4.515 4.170 -0.000 0.000 0.289 278 I C -0.327 175.740 176.117 -0.084 0.000 1.026 278 I CA -0.750 60.449 61.300 -0.168 0.000 1.078 278 I CB 2.155 39.951 38.000 -0.339 0.000 1.249 278 I HN 0.413 nan 8.210 nan 0.000 0.429 279 K N 5.237 125.604 120.400 -0.056 0.000 2.292 279 K HA 0.537 4.856 4.320 -0.000 0.000 0.257 279 K C -0.960 175.651 176.600 0.020 0.000 0.940 279 K CA -0.792 55.486 56.287 -0.014 0.000 0.811 279 K CB 2.890 35.373 32.500 -0.028 0.000 1.120 279 K HN 0.260 nan 8.250 nan 0.000 0.428 280 V N 5.388 125.319 119.914 0.028 0.000 2.356 280 V HA 0.014 4.134 4.120 -0.000 0.000 0.258 280 V C 1.133 177.201 176.094 -0.043 0.000 1.065 280 V CA -0.127 62.162 62.300 -0.017 0.000 0.935 280 V CB 0.407 32.244 31.823 0.023 0.000 1.061 280 V HN 0.689 nan 8.190 nan 0.000 0.484 281 K N 3.437 123.792 120.400 -0.075 0.000 2.026 281 K HA 0.095 4.415 4.320 -0.000 0.000 0.208 281 K C 0.949 177.498 176.600 -0.084 0.000 1.048 281 K CA 1.202 57.449 56.287 -0.067 0.000 0.929 281 K CB 0.135 32.595 32.500 -0.067 0.000 0.713 281 K HN 0.803 nan 8.250 nan 0.000 0.439 282 G N -0.104 108.628 108.800 -0.113 0.000 2.441 282 G HA2 0.446 4.406 3.960 -0.000 0.000 0.294 282 G HA3 0.446 4.406 3.960 -0.000 0.000 0.294 282 G C -1.792 173.043 174.900 -0.107 0.000 1.393 282 G CA -0.624 44.387 45.100 -0.148 0.000 0.796 282 G HN 0.421 nan 8.290 nan 0.000 0.494 283 H N -1.833 117.214 119.070 -0.037 0.000 2.948 283 H HA 0.739 5.294 4.556 -0.000 0.000 0.315 283 H C -0.413 174.985 175.328 0.117 0.000 1.360 283 H CA -0.963 55.079 56.048 -0.011 0.000 1.125 283 H CB 0.678 30.468 29.762 0.047 0.000 1.844 283 H HN 0.578 nan 8.280 nan 0.000 0.529 284 N N 0.000 118.969 118.700 0.448 0.000 1.763 284 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 284 N CA 0.000 53.354 53.050 0.506 0.000 0.885 284 N CB 0.000 38.713 38.487 0.377 0.000 1.341 284 N HN 0.000 nan 8.380 nan 0.000 0.667